N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide

C33H36FN5O4 — CID 175703931

About N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 175703931) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide
• PubChem CID: 175703931
• Molecular Formula: C33H36FN5O4
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(C3=CC=C[C@@H](NC(=O)c4cncn(C)c4=O)C3(C)C)c2)cc(F)c1CNCC1CCC(=O)N1
• InChI: InChI=1S/C33H36FN5O4/c1-33(2)26(9-6-10-29(33)38-31(41)25-18-36-19-39(3)32(25)42)21-8-5-7-20(13-21)22-14-27(34)24(28(15-22)43-4)17-35-16-23-11-12-30(40)37-23/h5-10,13-15,18-19,23,29,35H,11-12,16-17H2,1-4H3,(H,37,40)(H,38,41)/t23?,29-/m1/s1
• InChIKey: PNAYRUJXEQZJPE-GJQLDDCUSA-N
• XLogP: 3.74
• 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	585.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 175703931) is N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(C3=CC=C[C@@H](NC(=O)c4cncn(C)c4=O)C3(C)C)c2)cc(F)c1CNCC1CCC(=O)N1.

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

The InChIKey is PNAYRUJXEQZJPE-GJQLDDCUSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-33(2)26(9-6-10-29(33)38-31(41)25-18-36-19-39(3)32(25)42)21-8-5-7-20(13-21)22-14-27(34)24(28(15-22)43-4)17-35-16-23-11-12-30(40)37-23/h5-10,13-15,18-19,23,29,35H,11-12,16-17H2,1-4H3,(H,37,40)(H,38,41)/t23?,29-/m1/s1.

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

N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-5-[3-[3-fluoro-5-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 175703931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).