N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C33H34FN5O4 — CID 155288222

About N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288222) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
• PubChem CID: 155288222
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)[C@@H]1CNC(=O)C1
• InChI: InChI=1S/C33H34FN5O4/c1-19-23(21-12-28(34)27(30(13-21)43-5)17-38(3)22-14-31(40)36-15-22)8-6-9-24(19)25-10-7-11-29(20(25)2)37-32(41)26-16-35-18-39(4)33(26)42/h6-13,16,18,22H,14-15,17H2,1-5H3,(H,36,40)(H,37,41)/t22-/m0/s1
• InChIKey: WVHIWAHQGBZRPC-QFIPXVFZSA-N
• XLogP: 4.45
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288222) is N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)[C@@H]1CNC(=O)C1.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The InChIKey is WVHIWAHQGBZRPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-19-23(21-12-28(34)27(30(13-21)43-5)17-38(3)22-14-31(40)36-15-22)8-6-9-24(19)25-10-7-11-29(20(25)2)37-32(41)26-16-35-18-39(4)33(26)42/h6-13,16,18,22H,14-15,17H2,1-5H3,(H,36,40)(H,37,41)/t22-/m0/s1.

What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[methyl-[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).