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

C30H33N9 — CID 145246910

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

N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145246910) has the molecular formula C30H33N9 and a molecular weight of 519.66 g/mol. Its IUPAC name is N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145246910
• Molecular Formula: C30H33N9
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)n[nH]c3cn2)c1)C1CCCC1
• InChI: InChI=1S/C30H33N9/c1-19(20-5-3-4-6-20)34-22-13-21(16-31-17-22)25-14-23-27(18-33-25)36-37-29(23)26-15-24-28(7-8-32-30(24)35-26)39-11-9-38(2)10-12-39/h7-8,13-18,20,34H,1,3-6,9-12H2,2H3,(H,32,35)(H,36,37)
• InChIKey: GJVHQJLBWBLTFC-UHFFFAOYSA-N
• XLogP: 5.43
• 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	519.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145246910) is N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)n[nH]c3cn2)c1)C1CCCC1.

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

The InChIKey is GJVHQJLBWBLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9/c1-19(20-5-3-4-6-20)34-22-13-21(16-31-17-22)25-14-23-27(18-33-25)36-37-29(23)26-15-24-28(7-8-32-30(24)35-26)39-11-9-38(2)10-12-39/h7-8,13-18,20,34H,1,3-6,9-12H2,2H3,(H,32,35)(H,36,37).

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

N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 519.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylethenyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145246910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).