1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

C23H27N7O — CID 177375622

About 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 177375622) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 177375622
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCn2nc(-c3cc4cc[nH]c4cc3C)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C23H27N7O/c1-14-11-19-17(3-7-25-19)12-18(14)21-20-22(24)26-13-27-23(20)30(28-21)10-6-16-4-8-29(9-5-16)15(2)31/h3,7,11-13,16,25H,4-6,8-10H2,1-2H3,(H2,24,26,27)
• InChIKey: JRFCNSBOHGYDLB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (CID 177375622) is 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2nc(-c3cc4cc[nH]c4cc3C)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is JRFCNSBOHGYDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14-11-19-17(3-7-25-19)12-18(14)21-20-22(24)26-13-27-23(20)30(28-21)10-6-16-4-8-29(9-5-16)15(2)31/h3,7,11-13,16,25H,4-6,8-10H2,1-2H3,(H2,24,26,27).

What are the key properties of 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?

1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 417.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 177375622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).