N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C30H35N9 — CID 137102983

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 137102983) has the molecular formula C30H35N9 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137102983
• Molecular Formula: C30H35N9
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.30
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C30H35N9/c1-19(16-30(2,3)4)33-21-14-20(17-31-18-21)23-6-7-25-27(35-23)28(37-36-25)26-15-22-24(34-26)8-9-32-29(22)39-12-10-38(5)11-13-39/h6-9,14-15,17-18,33-34H,1,10-13,16H2,2-5H3,(H,36,37)
• InChIKey: VKFMSGXZPXGLFQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 137102983) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3n2)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is VKFMSGXZPXGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9/c1-19(16-30(2,3)4)33-21-14-20(17-31-18-21)23-6-7-25-27(35-23)28(37-36-25)26-15-22-24(34-26)8-9-32-29(22)39-12-10-38(5)11-13-39/h6-9,14-15,17-18,33-34H,1,10-13,16H2,2-5H3,(H,36,37).

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 521.67 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 137102983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).