N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C32H35FN4O4 — CID 155288245

IUPACN-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNC(C)(C)CO
InChIInChI=1S/C32H35FN4O4/c1-19-22(21-13-27(33)25(29(14-21)41-6)16-35-32(3,4)17-38)9-7-10-23(19)24-11-8-12-28(20(24)2)36-30(39)26-15-34-18-37(5)31(26)40/h7-15,18,35,38H,16-17H2,1-6H3,(H,36,39)
InChIKeyXNVDTSYEZPNZDW-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.99
Rot. Bonds9

About N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288245) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID155288245
Molecular FormulaC32H35FN4O4
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC NameN-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNC(C)(C)CO
InChIInChI=1S/C32H35FN4O4/c1-19-22(21-13-27(33)25(29(14-21)41-6)16-35-32(3,4)17-38)9-7-10-23(19)24-11-8-12-28(20(24)2)36-30(39)26-15-34-18-37(5)31(26)40/h7-15,18,35,38H,16-17H2,1-6H3,(H,36,39)
InChIKeyXNVDTSYEZPNZDW-UHFFFAOYSA-N
XLogP4.99
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288245) is N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNC(C)(C)CO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is XNVDTSYEZPNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-19-22(21-13-27(33)25(29(14-21)41-6)16-35-32(3,4)17-38)9-7-10-23(19)24-11-8-12-28(20(24)2)36-30(39)26-15-34-18-37(5)31(26)40/h7-15,18,35,38H,16-17H2,1-6H3,(H,36,39).
What are the key properties of N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).