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

C25H23FN8O2 — CID 144524462

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cn[nH]c4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-14-21(12-28-33-14)31-25-27-10-17-5-4-16(9-20(17)30-25)24(35)32-23(18-11-29-34(2)13-18)15-6-7-22(36-3)19(26)8-15/h4-13,23H,1-3H3,(H,28,33)(H,32,35)(H,27,30,31)/t23-/m0/s1
InChIKeyJQZXIBNIRMWMDE-QHCPKHFHSA-N
MW486.51 g/mol
LogP3.81
Rot. Bonds7

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

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide (PubChem CID 144524462) 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-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide
PubChem CID144524462
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cn[nH]c4C)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H23FN8O2/c1-14-21(12-28-33-14)31-25-27-10-17-5-4-16(9-20(17)30-25)24(35)32-23(18-11-29-34(2)13-18)15-6-7-22(36-3)19(26)8-15/h4-13,23H,1-3H3,(H,28,33)(H,32,35)(H,27,30,31)/t23-/m0/s1
InChIKeyJQZXIBNIRMWMDE-QHCPKHFHSA-N
XLogP3.81
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724933
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529120
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529268
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
N-[3-[[3-[(E)-2-(1H-imidazol-5-yl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]benzamide
CID 135779193
N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2998727
N-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 46964069
3-[[4-[1-[3-(2-Methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189707
(7S)-7-amino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1-(1H-pyrazol-5-yl)heptan-1-one
CID 156018320
4-methoxy-N-[5-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide
CID 162664937

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide (CID 144524462) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cn[nH]c4C)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide?
The InChIKey is JQZXIBNIRMWMDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-14-21(12-28-33-14)31-25-27-10-17-5-4-16(9-20(17)30-25)24(35)32-23(18-11-29-34(2)13-18)15-6-7-22(36-3)19(26)8-15/h4-13,23H,1-3H3,(H,28,33)(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-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 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-[(5-methyl-1H-pyrazol-4-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 144524462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).