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

C24H20ClFN8O — CID 71247559

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C24H20ClFN8O/c1-33-13-17(12-29-33)22(14-5-6-18(25)19(26)9-14)32-23(35)15-3-4-16-11-27-24(30-20(16)10-15)31-21-7-8-28-34(21)2/h3-13,22H,1-2H3,(H,32,35)(H,27,30,31)/t22-/m0/s1
InChIKeyKAVNWTJUHVNYDE-QFIPXVFZSA-N
MW490.93 g/mol
LogP4.15
Rot. Bonds6

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

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (PubChem CID 71247559) has the molecular formula C24H20ClFN8O and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
PubChem CID71247559
Molecular FormulaC24H20ClFN8O
Molecular Weight490.93 g/mol
Exact Mass490.14
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C24H20ClFN8O/c1-33-13-17(12-29-33)22(14-5-6-18(25)19(26)9-14)32-23(35)15-3-4-16-11-27-24(30-20(16)10-15)31-21-7-8-28-34(21)2/h3-13,22H,1-2H3,(H,32,35)(H,27,30,31)/t22-/m0/s1
InChIKeyKAVNWTJUHVNYDE-QFIPXVFZSA-N
XLogP4.15
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 54.15
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-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (CID 71247559) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-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-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The InChIKey is KAVNWTJUHVNYDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClFN8O/c1-33-13-17(12-29-33)22(14-5-6-18(25)19(26)9-14)32-23(35)15-3-4-16-11-27-24(30-20(16)10-15)31-21-7-8-28-34(21)2/h3-13,22H,1-2H3,(H,32,35)(H,27,30,31)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide has a molecular weight of 490.93 g/mol, XLogP of 4.15, 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-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).