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

C26H25FN8O2 — CID 71247127

IUPAC2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H25FN8O2/c1-15-9-23(35(3)33-15)31-26-28-12-18-6-5-17(11-21(18)30-26)25(36)32-24(19-13-29-34(2)14-19)16-7-8-22(37-4)20(27)10-16/h5-14,24H,1-4H3,(H,32,36)(H,28,30,31)/t24-/m0/s1
InChIKeyHNMQRKFRTUIPCB-DEOSSOPVSA-N
MW500.54 g/mol
LogP3.82
Rot. Bonds7

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

2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (PubChem CID 71247127) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
PubChem CID71247127
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H25FN8O2/c1-15-9-23(35(3)33-15)31-26-28-12-18-6-5-17(11-21(18)30-26)25(36)32-24(19-13-29-34(2)14-19)16-7-8-22(37-4)20(27)10-16/h5-14,24H,1-4H3,(H,32,36)(H,28,30,31)/t24-/m0/s1
InChIKeyHNMQRKFRTUIPCB-DEOSSOPVSA-N
XLogP3.82
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide (CID 71247127) is 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
The InChIKey is HNMQRKFRTUIPCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-9-23(35(3)33-15)31-26-28-12-18-6-5-17(11-21(18)30-26)25(36)32-24(19-13-29-34(2)14-19)16-7-8-22(37-4)20(27)10-16/h5-14,24H,1-4H3,(H,32,36)(H,28,30,31)/t24-/m0/s1.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide?
2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71247127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).