N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C31H30N8S — CID 145035345

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145035345) has the molecular formula C31H30N8S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145035345
• Molecular Formula: C31H30N8S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccc(C(=C)C)s6)c5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H30N8S/c1-17(2)25-7-8-26(40-25)21-9-10-33-29-27(21)36-30(37-29)28-22-12-23(34-16-24(22)38-39-28)19-11-20(15-32-14-19)35-18(3)13-31(4,5)6/h7-12,14-16,35H,1,3,13H2,2,4-6H3,(H,38,39)(H,33,36,37)
• InChIKey: MQCDVLPSDLCSJY-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	8.08
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-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145035345) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccc(C(=C)C)s6)c5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is MQCDVLPSDLCSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8S/c1-17(2)25-7-8-26(40-25)21-9-10-33-29-27(21)36-30(37-29)28-22-12-23(34-16-24(22)38-39-28)19-11-20(15-32-14-19)35-18(3)13-31(4,5)6/h7-12,14-16,35H,1,3,13H2,2,4-6H3,(H,38,39)(H,33,36,37).

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 546.70 g/mol, XLogP of 8.08, 7 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-[7-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145035345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).