N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide

C27H24FN7O2 — CID 71247512

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnc(C)c4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H24FN7O2/c1-16-10-21(8-9-29-16)32-27-30-13-19-5-4-18(12-23(19)33-27)26(36)34-25(20-14-31-35(2)15-20)17-6-7-24(37-3)22(28)11-17/h4-15,25H,1-3H3,(H,34,36)(H,29,30,32,33)/t25-/m0/s1
InChIKeyGCXBYEBZONMFSN-VWLOTQADSA-N
MW497.53 g/mol
LogP4.48
Rot. Bonds7

About N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide (PubChem CID 71247512) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide
PubChem CID71247512
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnc(C)c4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H24FN7O2/c1-16-10-21(8-9-29-16)32-27-30-13-19-5-4-18(12-23(19)33-27)26(36)34-25(20-14-31-35(2)15-20)17-6-7-24(37-3)22(28)11-17/h4-15,25H,1-3H3,(H,34,36)(H,29,30,32,33)/t25-/m0/s1
InChIKeyGCXBYEBZONMFSN-VWLOTQADSA-N
XLogP4.48
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide (CID 71247512) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnc(C)c4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide?
The InChIKey is GCXBYEBZONMFSN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-16-10-21(8-9-29-16)32-27-30-13-19-5-4-18(12-23(19)33-27)26(36)34-25(20-14-31-35(2)15-20)17-6-7-24(37-3)22(28)11-17/h4-15,25H,1-3H3,(H,34,36)(H,29,30,32,33)/t25-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).