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

C29H32N8 — CID 137102735

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 137102735) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137102735
• Molecular Formula: C29H32N8
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.27
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1)C(C)(C)C
• InChI: InChI=1S/C29H32N8/c1-18(29(2,3)4)33-21-12-19(15-30-17-21)20-13-23-26(35-36-27(23)32-16-20)25-14-22-24(34-25)8-9-31-28(22)37-10-6-5-7-11-37/h8-9,12-17,33-34H,1,5-7,10-11H2,2-4H3,(H,32,35,36)
• InChIKey: MTKUMBHQUDLSBH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 137102735) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1)C(C)(C)C.

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

The InChIKey is MTKUMBHQUDLSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c1-18(29(2,3)4)33-21-12-19(15-30-17-21)20-13-23-26(35-36-27(23)32-16-20)25-14-22-24(34-25)8-9-31-28(22)37-10-6-5-7-11-37/h8-9,12-17,33-34H,1,5-7,10-11H2,2-4H3,(H,32,35,36).

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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 492.63 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-(4-piperidin-1-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 137102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).