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

C₂₇H₂₉N₇O — CID 156781854

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

3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (PubChem CID 156781854) has the molecular formula C₂₇H₂₉N₇O and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

Molecular Properties

• Compound Name: 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• PubChem CID: 156781854
• Molecular Formula: C₂₇H₂₉N₇O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
• SMILES: C/C(=N\c1ccc(N2CCN(C3CC3)CC2)nc1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12
• InChI: InChI=1S/C27H29N7O/c1-17-7-8-28-15-22(17)23-13-21-24(16-29-23)32-27(35)26(21)18(2)31-19-3-6-25(30-14-19)34-11-9-33(10-12-34)20-4-5-20/h3,6-8,13-16,20,32,35H,4-5,9-12H2,1-2H3/b31-18+
• InChIKey: KRWKMFDGZSBASJ-FDAWAROLSA-N
• XLogP: 4.46
• TPSA: 93.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol (CID 156781854) is 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol.

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

The canonical SMILES for 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is C/C(=N\c1ccc(N2CCN(C3CC3)CC2)nc1)c1c(O)[nH]c2cnc(-c3cnccc3C)cc12.

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

The InChIKey is KRWKMFDGZSBASJ-FDAWAROLSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17-7-8-28-15-22(17)23-13-21-24(16-29-23)32-27(35)26(21)18(2)31-19-3-6-25(30-14-19)34-11-9-33(10-12-34)20-4-5-20/h3,6-8,13-16,20,32,35H,4-5,9-12H2,1-2H3/b31-18+.

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

3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol has a molecular weight of 467.58 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[6-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-C-methylcarbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol is sourced from PubChem (CID 156781854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781854 — identifiers, structure, computed properties (public domain)

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