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-(3-chloro-4-methylphenyl)acetamide

C29H25ClN6O2 — CID 118452173

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-(3-chloro-4-methylphenyl)acetamide

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-(3-chloro-4-methylphenyl)acetamide (PubChem CID 118452173) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 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-(3-chloro-4-methylphenyl)acetamide.

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-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 118452173
• Molecular Formula: C29H25ClN6O2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.17
• 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-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1Cl
• InChI: InChI=1S/C29H25ClN6O2/c1-17-6-9-21(14-23(17)30)34-26(37)13-19-5-3-4-18(12-19)7-8-20-16-33-29(31)35-27(20)25-15-22-24(36(25)2)10-11-32-28(22)38/h3-6,9,12,14-16H,10-11,13H2,1-2H3,(H,32,38)(H,34,37)(H2,31,33,35)
• InChIKey: XZSPQXXGVQXODQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-methylphenyl)acetamide?

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-(3-chloro-4-methylphenyl)acetamide (CID 118452173) 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-(3-chloro-4-methylphenyl)acetamide.

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-(3-chloro-4-methylphenyl)acetamide?

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-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1Cl.

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-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is XZSPQXXGVQXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-17-6-9-21(14-23(17)30)34-26(37)13-19-5-3-4-18(12-19)7-8-20-16-33-29(31)35-27(20)25-15-22-24(36(25)2)10-11-32-28(22)38/h3-6,9,12,14-16H,10-11,13H2,1-2H3,(H,32,38)(H,34,37)(H2,31,33,35).

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-(3-chloro-4-methylphenyl)acetamide?

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-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 525.01 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 118452173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).