1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

C30H30N8 — CID 137041122

About 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137041122) has the molecular formula C30H30N8 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137041122
• Molecular Formula: C30H30N8
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)cn1
• InChI: InChI=1S/C30H30N8/c1-19-17-38(18-34-19)28-8-4-7-26-24(28)11-27(35-26)29-25-10-23(16-33-30(25)37-36-29)22-9-21(14-32-15-22)13-31-12-20-5-2-3-6-20/h4,7-11,14-18,20,31,35H,2-3,5-6,12-13H2,1H3,(H,33,36,37)
• InChIKey: MNURXVTVPDBKJP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 137041122) is 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is Cc1cn(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)cn1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is MNURXVTVPDBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8/c1-19-17-38(18-34-19)28-8-4-7-26-24(28)11-27(35-26)29-25-10-23(16-33-30(25)37-36-29)22-9-21(14-32-15-22)13-31-12-20-5-2-3-6-20/h4,7-11,14-18,20,31,35H,2-3,5-6,12-13H2,1H3,(H,33,36,37).

What are the key properties of 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine?

1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 502.63 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137041122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).