N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide

C32H37N9O2 — CID 20817081

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide (PubChem CID 20817081) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide
• PubChem CID: 20817081
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C32H37N9O2/c1-39-13-15-40(16-14-39)22-8-10-23(11-9-22)41-31-28(30(33)34-19-35-31)29(38-41)21-7-12-25(27(18-21)43-2)37-32(42)26-17-20-5-3-4-6-24(20)36-26/h3-7,12,17-19,22-23,36H,8-11,13-16H2,1-2H3,(H,37,42)(H2,33,34,35)
• InChIKey: RZDRBCYADHCOMG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 130.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide (CID 20817081) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide?

The InChIKey is RZDRBCYADHCOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-39-13-15-40(16-14-39)22-8-10-23(11-9-22)41-31-28(30(33)34-19-35-31)29(38-41)21-7-12-25(27(18-21)43-2)37-32(42)26-17-20-5-3-4-6-24(20)36-26/h3-7,12,17-19,22-23,36H,8-11,13-16H2,1-2H3,(H,37,42)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 20817081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).