N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C28H32N10 — CID 145037945

About N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145037945) has the molecular formula C28H32N10 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145037945
• Molecular Formula: C28H32N10
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2)c1)C(C)(C)C
• InChI: InChI=1S/C28H32N10/c1-17(28(2,3)4)32-20-12-18(14-29-16-20)19-13-21-23(35-36-25(21)31-15-19)27-33-24-22(6-7-30-26(24)34-27)38-10-8-37(5)9-11-38/h6-7,12-16,32H,1,8-11H2,2-5H3,(H,30,33,34)(H,31,35,36)
• InChIKey: PQCDXLQMNWUPRQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 145037945) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(N6CCN(C)CC6)c5[nH]4)c3c2)c1)C(C)(C)C.

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

The InChIKey is PQCDXLQMNWUPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10/c1-17(28(2,3)4)32-20-12-18(14-29-16-20)19-13-21-23(35-36-25(21)31-15-19)27-33-24-22(6-7-30-26(24)34-27)38-10-8-37(5)9-11-38/h6-7,12-16,32H,1,8-11H2,2-5H3,(H,30,33,34)(H,31,35,36).

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 508.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145037945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).