N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide

C25H22ClFN8O — CID 71250341

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCc1cc(Nc2ncc3ccc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)cc3n2)n(C)n1
InChIInChI=1S/C25H22ClFN8O/c1-14-8-22(35(3)33-14)31-25-28-11-17-5-4-16(10-21(17)30-25)24(36)32-23(18-12-29-34(2)13-18)15-6-7-19(26)20(27)9-15/h4-13,23H,1-3H3,(H,32,36)(H,28,30,31)/t23-/m0/s1
InChIKeyWRBFTHCJJMVCDZ-QHCPKHFHSA-N
MW504.96 g/mol
LogP4.46
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide (PubChem CID 71250341) has the molecular formula C25H22ClFN8O and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide
PubChem CID71250341
Molecular FormulaC25H22ClFN8O
Molecular Weight504.96 g/mol
Exact Mass504.16
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCc1cc(Nc2ncc3ccc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)cc3n2)n(C)n1
InChIInChI=1S/C25H22ClFN8O/c1-14-8-22(35(3)33-14)31-25-28-11-17-5-4-16(10-21(17)30-25)24(36)32-23(18-12-29-34(2)13-18)15-6-7-19(26)20(27)9-15/h4-13,23H,1-3H3,(H,32,36)(H,28,30,31)/t23-/m0/s1
InChIKeyWRBFTHCJJMVCDZ-QHCPKHFHSA-N
XLogP4.46
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide (CID 71250341) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide is Cc1cc(Nc2ncc3ccc(C(=O)N[C@@H](c4ccc(Cl)c(F)c4)c4cnn(C)c4)cc3n2)n(C)n1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The InChIKey is WRBFTHCJJMVCDZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c1-14-8-22(35(3)33-14)31-25-28-11-17-5-4-16(10-21(17)30-25)24(36)32-23(18-12-29-34(2)13-18)15-6-7-19(26)20(27)9-15/h4-13,23H,1-3H3,(H,32,36)(H,28,30,31)/t23-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide has a molecular weight of 504.96 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2,5-dimethylpyrazol-3-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71250341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).