(4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

C30H29N9O — CID 121339330

About (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (PubChem CID 121339330) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
• PubChem CID: 121339330
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
• SMILES: CN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(Cn5ncc6ccc(-c7cnn(C)c7)nc65)c4c3)cc2)CC1
• InChI: InChI=1S/C30H29N9O/c1-36-9-11-38(12-10-36)30(40)21-5-3-20(4-6-21)23-13-26-24(15-32-28(26)31-14-23)19-39-29-22(16-34-39)7-8-27(35-29)25-17-33-37(2)18-25/h3-8,13-18H,9-12,19H2,1-2H3,(H,31,32)
• InChIKey: HRUKIHIYKIFSSE-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (CID 121339330) is (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(Cn5ncc6ccc(-c7cnn(C)c7)nc65)c4c3)cc2)CC1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?

The InChIKey is HRUKIHIYKIFSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-36-9-11-38(12-10-36)30(40)21-5-3-20(4-6-21)23-13-26-24(15-32-28(26)31-14-23)19-39-29-22(16-34-39)7-8-27(35-29)25-17-33-37(2)18-25/h3-8,13-18H,9-12,19H2,1-2H3,(H,31,32).

What are the key properties of (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?

(4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone has a molecular weight of 531.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[4-[3-[[6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is sourced from PubChem (CID 121339330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).