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

C₂₈H₂₇N₇O₃ — CID 122317179

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

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122317179) has the molecular formula C₂₈H₂₇N₇O₃ and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122317179
• Molecular Formula: C₂₈H₂₇N₇O₃
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5ccccn5)nc(C)n4)cc3)CC2=O)c1
• InChI: InChI=1S/C28H27N7O3/c1-18-30-25(16-26(31-18)34-24-8-3-4-13-29-24)32-20-9-11-21(12-10-20)33-28(37)19-14-27(36)35(17-19)22-6-5-7-23(15-22)38-2/h3-13,15-16,19H,14,17H2,1-2H3,(H,33,37)(H2,29,30,31,32,34)
• InChIKey: YQEPTQBMRTYZGY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.67
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-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122317179) is 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3ccc(Nc4cc(Nc5ccccn5)nc(C)n4)cc3)CC2=O)c1.

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

The InChIKey is YQEPTQBMRTYZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-30-25(16-26(31-18)34-24-8-3-4-13-29-24)32-20-9-11-21(12-10-20)33-28(37)19-14-27(36)35(17-19)22-6-5-7-23(15-22)38-2/h3-13,15-16,19H,14,17H2,1-2H3,(H,33,37)(H2,29,30,31,32,34).

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

1-(3-methoxyphenyl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.67, 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-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122317179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122317179 — identifiers, structure, computed properties (public domain)

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