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

C33H34FN5O4 — CID 155311610

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

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155311610) 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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
• PubChem CID: 155311610
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]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)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H34FN5O4/c1-19-23(21-13-28(34)26(30(14-21)43-4)16-35-15-22-11-12-31(40)37-22)7-5-8-24(19)25-9-6-10-29(20(25)2)38-32(41)27-17-36-18-39(3)33(27)42/h5-10,13-14,17-18,22,35H,11-12,15-16H2,1-4H3,(H,37,40)(H,38,41)/t22-/m0/s1
• InChIKey: SCNIGGLWNRAOIW-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155311610) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]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)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is SCNIGGLWNRAOIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-19-23(21-13-28(34)26(30(14-21)43-4)16-35-15-22-11-12-31(40)37-22)7-5-8-24(19)25-9-6-10-29(20(25)2)38-32(41)27-17-36-18-39(3)33(27)42/h5-10,13-14,17-18,22,35H,11-12,15-16H2,1-4H3,(H,37,40)(H,38,41)/t22-/m0/s1.

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

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 4.50, 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-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155311610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).