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

C30H28N8 — CID 145248329

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

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145248329) has the molecular formula C30H28N8 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145248329
• Molecular Formula: C30H28N8
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccccn6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H28N8/c1-18(14-30(2,3)4)35-21-11-19(15-31-17-21)20-12-23-28(37-38-29(23)34-16-20)26-13-22-24(36-26)8-10-33-27(22)25-7-5-6-9-32-25/h5-13,15-17,35-36H,1,14H2,2-4H3,(H,34,37,38)
• InChIKey: JWYRXAKGNYPZKU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 145248329) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccccn6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is JWYRXAKGNYPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8/c1-18(14-30(2,3)4)35-21-11-19(15-31-17-21)20-12-23-28(37-38-29(23)34-16-20)26-13-22-24(36-26)8-10-33-27(22)25-7-5-6-9-32-25/h5-13,15-17,35-36H,1,14H2,2-4H3,(H,34,37,38).

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

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 500.61 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145248329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).