1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C29H29N7O3 — CID 122316773

About 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122316773) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122316773
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5cc(C)ccn5)nc(C)n4)cc3)CC2=O)c1
• InChI: InChI=1S/C29H29N7O3/c1-18-11-12-30-25(13-18)35-27-16-26(31-19(2)32-27)33-21-7-9-22(10-8-21)34-29(38)20-14-28(37)36(17-20)23-5-4-6-24(15-23)39-3/h4-13,15-16,20H,14,17H2,1-3H3,(H,34,38)(H2,30,31,32,33,35)
• InChIKey: OCSLVMOBUWUGPB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122316773) is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5cc(C)ccn5)nc(C)n4)cc3)CC2=O)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is OCSLVMOBUWUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-18-11-12-30-25(13-18)35-27-16-26(31-19(2)32-27)33-21-7-9-22(10-8-21)34-29(38)20-14-28(37)36(17-20)23-5-4-6-24(15-23)39-3/h4-13,15-16,20H,14,17H2,1-3H3,(H,34,38)(H2,30,31,32,33,35).

What are the key properties of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122316773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).