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

C28H29N7 — CID 137087767

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

N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 137087767) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137087767
• Molecular Formula: C28H29N7
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(CC)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H29N7/c1-3-18(2)31-21-12-19(15-29-17-21)20-13-23-27(33-34-28(23)30-16-20)25-14-22-24(32-25)8-7-9-26(22)35-10-5-4-6-11-35/h7-9,12-17,31-32H,2-6,10-11H2,1H3,(H,30,33,34)
• InChIKey: XBYRLBLZTBYMPA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 137087767) is N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C(CC)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is XBYRLBLZTBYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1-3-18(2)31-21-12-19(15-29-17-21)20-13-23-27(33-34-28(23)30-16-20)25-14-22-24(32-25)8-7-9-26(22)35-10-5-4-6-11-35/h7-9,12-17,31-32H,2-6,10-11H2,1H3,(H,30,33,34).

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

N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 463.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 137087767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).