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CCT 241533 hydrochloride

CAT: 0926-FC104262-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FC104262-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1431697-96-9
Smiles
CC (C) ([C@@H]1CNC[C@H]1NC2=NC (=NC3=CC (=C (C=C32) OC) OC) C4=C (C=CC (=C4) F) O) O.Cl
Molecular Formula
C23H27FN4O4•HCl
Molecular Weight
478.94 g/mol
Controlled
No

Chemical Information

CCT241533 hydrochloride
CAS Number1431697-96-9
PubChem CID136218645
IUPAC Name4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol;hydrochloride
Molecular FormulaC23H28ClFN4O4
Molecular Weight478.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity629
SMILES
CC(C)([C@@H]1CNC[C@H]1NC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=C(C=CC(=C4)F)O)O.Cl
InChI
InChI=1S/C23H27FN4O4.ClH/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29;/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28);1H/t15-,17-;/m1./s1
InChIKey
LAKJUTZIXHTMPC-SSPJITILSA-N
Chemical Structure
2D Structure
2D structure of CCT241533 hydrochloride
CAS: 1431697-96-9
CID: 136218645
Formula: C23H28ClFN4O4
MW: 478.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass478.1783112
Monoisotopic Mass478.1783112
Topological Polar Surface Area109 Ų
Heavy Atom Count33
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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