[2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate

C27H29N7O4 — CID 143791216

About [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate

[2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate (PubChem CID 143791216) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate.

Molecular Properties

• Compound Name: [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate
• PubChem CID: 143791216
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate
• SMILES: CCN(C)c1c(C)cc(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn2)cc1OC=O
• InChI: InChI=1S/C27H29N7O4/c1-4-32(3)24-17(2)12-18(13-22(24)38-16-35)25(36)20-14-23(30-15-29-20)33-10-7-19(8-11-33)34-21-6-5-9-28-26(21)31-27(34)37/h5-6,9,12-16,19H,4,7-8,10-11H2,1-3H3,(H,28,31,37)
• InChIKey: BTANDWNGTIEFAL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate?

The IUPAC name of [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate (CID 143791216) is [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate.

What is the SMILES notation for [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate?

The canonical SMILES for [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate is CCN(C)c1c(C)cc(C(=O)c2cc(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncn2)cc1OC=O.

What is the InChIKey of [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate?

The InChIKey is BTANDWNGTIEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-4-32(3)24-17(2)12-18(13-22(24)38-16-35)25(36)20-14-23(30-15-29-20)33-10-7-19(8-11-33)34-21-6-5-9-28-26(21)31-27(34)37/h5-6,9,12-16,19H,4,7-8,10-11H2,1-3H3,(H,28,31,37).

What are the key properties of [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate?

[2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate has a molecular weight of 515.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate is sourced from PubChem (CID 143791216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).