formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C32H39N9O2 — CID 69205638

About formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69205638) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 69205638
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1-c1cc2ccccc2[nH]1.NC=O
• InChI: InChI=1S/C31H36N8O.CH3NO/c1-37-13-15-38(16-14-37)22-8-10-23(11-9-22)39-31-28(30(32)33-19-34-31)29(36-39)21-7-12-24(27(18-21)40-2)26-17-20-5-3-4-6-25(20)35-26;2-1-3/h3-7,12,17-19,22-23,35H,8-11,13-16H2,1-2H3,(H2,32,33,34);1H,(H2,2,3)
• InChIKey: OCZGPVSIJOYIKC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 144.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 69205638) is formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1-c1cc2ccccc2[nH]1.NC=O.

What is the InChIKey of formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is OCZGPVSIJOYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O.CH3NO/c1-37-13-15-38(16-14-37)22-8-10-23(11-9-22)39-31-28(30(32)33-19-34-31)29(36-39)21-7-12-24(27(18-21)40-2)26-17-20-5-3-4-6-25(20)35-26;2-1-3/h3-7,12,17-19,22-23,35H,8-11,13-16H2,1-2H3,(H2,32,33,34);1H,(H2,2,3).

What are the key properties of formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 581.73 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69205638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).