2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

C27H28F2N6O2 — CID 71250370

IUPAC2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCCCC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N6O2/c1-35-15-18(13-31-35)25(16-8-9-24(37-2)22(29)10-16)34-26(36)17-11-21(28)20-14-30-27(33-23(20)12-17)32-19-6-4-3-5-7-19/h8-15,19,25H,3-7H2,1-2H3,(H,34,36)(H,30,32,33)/t25-/m0/s1
InChIKeyHPBOITHRJFOOCQ-VWLOTQADSA-N
MW506.56 g/mol
LogP4.91
Rot. Bonds7

About 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide

2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71250370) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
PubChem CID71250370
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCCCC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N6O2/c1-35-15-18(13-31-35)25(16-8-9-24(37-2)22(29)10-16)34-26(36)17-11-21(28)20-14-30-27(33-23(20)12-17)32-19-6-4-3-5-7-19/h8-15,19,25H,3-7H2,1-2H3,(H,34,36)(H,30,32,33)/t25-/m0/s1
InChIKeyHPBOITHRJFOOCQ-VWLOTQADSA-N
XLogP4.91
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429
2-amino-5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 123330814
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71250319
5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250343
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 78046397
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247446
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
CID 123223901
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
CID 147374846
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247678
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71247484
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71250370) is 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCCCC4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The InChIKey is HPBOITHRJFOOCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-35-15-18(13-31-35)25(16-8-9-24(37-2)22(29)10-16)34-26(36)17-11-21(28)20-14-30-27(33-23(20)12-17)32-19-6-4-3-5-7-19/h8-15,19,25H,3-7H2,1-2H3,(H,34,36)(H,30,32,33)/t25-/m0/s1.
What are the key properties of 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71250370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).