N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C34H39N9O3 — CID 22346679

About N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22346679) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22346679
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C34H39N9O3/c1-21(44)41-14-10-24(11-15-41)42-16-12-25(13-17-42)43-33-30(32(35)36-20-37-33)31(39-43)23-8-9-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-9,18-20,24-25H,10-17H2,1-3H3,(H,38,45)(H2,35,36,37)
• InChIKey: QFNDMWXKSLDXLR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22346679) is N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is QFNDMWXKSLDXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-21(44)41-14-10-24(11-15-41)42-16-12-25(13-17-42)43-33-30(32(35)36-20-37-33)31(39-43)23-8-9-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-9,18-20,24-25H,10-17H2,1-3H3,(H,38,45)(H2,35,36,37).

What are the key properties of N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 621.75 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22346679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).