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XL647 100mg

CAT: 0628-A11057-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A11057-100Size:100 mg
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CAS Number
781613-23-8

Chemical Information

N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,6aS)-2-methyloctahydrocyclopenta(c)pyrrol-5-yl)methoxy)-4-quinazolinamine

Tesevatinib is a member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a dichlorobenzene, an aromatic ether, a member of quinazolines, a diether, a secondary amino compound, a tertiary amino compound and a member of monofluorobenzenes.

CAS Number781613-23-8
PubChem CID10458325
IUPAC Name7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.4
XLogP5.8
Topological Polar Surface Area59.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity652
SMILES
CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
InChI
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
InChIKey
HVXKQKFEHMGHSL-GOOCMWNKSA-N
Chemical Structure
2D Structure
2D structure of N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,6aS)-2-methyloctahydrocyclopenta(c)pyrrol-5-yl)methoxy)-4-quinazolinamine
CAS: 781613-23-8
CID: 10458325
Formula: C24H25Cl2FN4O2
MW: 491.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.4
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass490.1338596
Monoisotopic Mass490.1338596
Topological Polar Surface Area59.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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