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

C26H24F2N8O2 — CID 71247805

IUPAC2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(Nc4cn(C)nc4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H24F2N8O2/c1-14-22(13-36(3)34-14)32-26-29-11-18-19(27)8-16(9-21(18)31-26)25(37)33-24(17-10-30-35(2)12-17)15-5-6-23(38-4)20(28)7-15/h5-13,24H,1-4H3,(H,33,37)(H,29,31,32)/t24-/m0/s1
InChIKeyQYIZTCVUYUDJAX-DEOSSOPVSA-N
MW518.53 g/mol
LogP3.96
Rot. Bonds7

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

2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71247805) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
PubChem CID71247805
Molecular FormulaC26H24F2N8O2
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(Nc4cn(C)nc4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H24F2N8O2/c1-14-22(13-36(3)34-14)32-26-29-11-18-19(27)8-16(9-21(18)31-26)25(37)33-24(17-10-30-35(2)12-17)15-5-6-23(38-4)20(28)7-15/h5-13,24H,1-4H3,(H,33,37)(H,29,31,32)/t24-/m0/s1
InChIKeyQYIZTCVUYUDJAX-DEOSSOPVSA-N
XLogP3.96
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71247805) is 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)amino]-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(Nc4cn(C)nc4C)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The InChIKey is QYIZTCVUYUDJAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-14-22(13-36(3)34-14)32-26-29-11-18-19(27)8-16(9-21(18)31-26)25(37)33-24(17-10-30-35(2)12-17)15-5-6-23(38-4)20(28)7-15/h5-13,24H,1-4H3,(H,33,37)(H,29,31,32)/t24-/m0/s1.
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71247805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).