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

C25H23FN8O2 — CID 71246807

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-33-14-18(13-29-33)23(15-6-7-21(36-3)19(26)10-15)32-24(35)16-4-5-17-12-27-25(30-20(17)11-16)31-22-8-9-28-34(22)2/h4-14,23H,1-3H3,(H,32,35)(H,27,30,31)/t23-/m0/s1
InChIKeyUTTFPIOSPIIAOZ-QHCPKHFHSA-N
MW486.51 g/mol
LogP3.51
Rot. Bonds7

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

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (PubChem CID 71246807) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
PubChem CID71246807
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-33-14-18(13-29-33)23(15-6-7-21(36-3)19(26)10-15)32-24(35)16-4-5-17-12-27-25(30-20(17)11-16)31-22-8-9-28-34(22)2/h4-14,23H,1-3H3,(H,32,35)(H,27,30,31)/t23-/m0/s1
InChIKeyUTTFPIOSPIIAOZ-QHCPKHFHSA-N
XLogP3.51
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide (CID 71246807) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
The InChIKey is UTTFPIOSPIIAOZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-33-14-18(13-29-33)23(15-6-7-21(36-3)19(26)10-15)32-24(35)16-4-5-17-12-27-25(30-20(17)11-16)31-22-8-9-28-34(22)2/h4-14,23H,1-3H3,(H,32,35)(H,27,30,31)/t23-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71246807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).