3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol

C27H29N7O2 — CID 146463012

About 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol

3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (PubChem CID 146463012) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

Molecular Properties

• Compound Name: 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• PubChem CID: 146463012
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• SMILES: C/C(=N\c1ccc(N2CCN(C3COC3)CC2)nc1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12
• InChI: InChI=1S/C27H29N7O2/c1-17-5-6-28-13-22(17)23-11-21-24(14-29-23)32-27(35)26(21)18(2)31-19-3-4-25(30-12-19)34-9-7-33(8-10-34)20-15-36-16-20/h3-6,11-14,20,32,35H,7-10,15-16H2,1-2H3/b31-18+
• InChIKey: OBPHNLRXMIXELU-FDAWAROLSA-N
• XLogP: 3.70
• TPSA: 102.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The IUPAC name of 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (CID 146463012) is 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

What is the SMILES notation for 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The canonical SMILES for 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is C/C(=N\c1ccc(N2CCN(C3COC3)CC2)nc1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12.

What is the InChIKey of 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

The InChIKey is OBPHNLRXMIXELU-FDAWAROLSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17-5-6-28-13-22(17)23-11-21-24(14-29-23)32-27(35)26(21)18(2)31-19-3-4-25(30-12-19)34-9-7-33(8-10-34)20-15-36-16-20/h3-6,11-14,20,32,35H,7-10,15-16H2,1-2H3/b31-18+.

What are the key properties of 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol?

3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol has a molecular weight of 483.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is sourced from PubChem (CID 146463012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).