2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide

C27H23N7O2 — CID 118451950

About 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide (PubChem CID 118451950) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide
• PubChem CID: 118451950
• Molecular Formula: C27H23N7O2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3cccnc3)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C27H23N7O2/c1-34-22-9-11-30-26(36)21(22)14-23(34)25-19(15-31-27(28)33-25)8-7-17-4-2-5-18(12-17)13-24(35)32-20-6-3-10-29-16-20/h2-6,10,12,14-16H,9,11,13H2,1H3,(H,30,36)(H,32,35)(H2,28,31,33)
• InChIKey: XBQXKQYBRJMVDZ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide?

The IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide (CID 118451950) is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide?

The canonical SMILES for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide is Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3cccnc3)c2)cc2c1CCNC2=O.

What is the InChIKey of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide?

The InChIKey is XBQXKQYBRJMVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-34-22-9-11-30-26(36)21(22)14-23(34)25-19(15-31-27(28)33-25)8-7-17-4-2-5-18(12-17)13-24(35)32-20-6-3-10-29-16-20/h2-6,10,12,14-16H,9,11,13H2,1H3,(H,30,36)(H,32,35)(H2,28,31,33).

What are the key properties of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide?

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide has a molecular weight of 477.53 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 118451950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).