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Ilginatinib hydrochloride

CAT: 0127-BUP08446-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08446-01Size:5 mg
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CAS Number
1239358-85-0
Synonyms
NS-018 hydrochloride
Purity
=95%
Smiles
Cl.C[C@H](Nc1cc(cc(Nc2cnccn2)n1)-c1cnn(C)c1)c1ccc(F)cc1

Chemical Information

Ilginatinib hydrochloride
CAS Number1239358-85-0
PubChem CID89571724
IUPAC Name6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine;hydrochloride
Molecular FormulaC21H21ClFN7
Molecular Weight425.9
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity501
SMILES
C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C.Cl
InChI
InChI=1S/C21H20FN7.ClH/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21;/h3-14H,1-2H3,(H2,24,26,27,28);1H/t14-;/m0./s1
InChIKey
XFNVGPXGVAXXSH-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of Ilginatinib hydrochloride
CAS: 1239358-85-0
CID: 89571724
Formula: C21H21ClFN7
MW: 425.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass425.1530996
Monoisotopic Mass425.1530996
Topological Polar Surface Area80.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity501
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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PZB35885-01Ilginatinib hydrochloride
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