2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C27H23ClN6O3 — CID 170384089

About 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 170384089) has the molecular formula C27H23ClN6O3 and a molecular weight of 514.97 g/mol. Its IUPAC name is 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 170384089
• Molecular Formula: C27H23ClN6O3
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1cccc(C#Cc2c(-c3[nH]c4c(c3Nc3cccc(Cl)c3OC)C(=O)NCC4)ccnc2N)n1
• InChI: InChI=1S/C27H23ClN6O3/c1-36-21-8-3-5-15(32-21)9-10-17-16(11-13-30-26(17)29)23-24(22-19(33-23)12-14-31-27(22)35)34-20-7-4-6-18(28)25(20)37-2/h3-8,11,13,33-34H,12,14H2,1-2H3,(H2,29,30)(H,31,35)
• InChIKey: KZGDEMUCVRVBAF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
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-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 170384089) is 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1cccc(C#Cc2c(-c3[nH]c4c(c3Nc3cccc(Cl)c3OC)C(=O)NCC4)ccnc2N)n1.

What is the InChIKey of 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is KZGDEMUCVRVBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3/c1-36-21-8-3-5-15(32-21)9-10-17-16(11-13-30-26(17)29)23-24(22-19(33-23)12-14-31-27(22)35)34-20-7-4-6-18(28)25(20)37-2/h3-8,11,13,33-34H,12,14H2,1-2H3,(H2,29,30)(H,31,35).

What are the key properties of 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 514.97 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-[2-(6-methoxy-2-pyridinyl)ethynyl]-4-pyridinyl]-3-(3-chloro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 170384089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).