3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H36ClFN8O — CID 20817193

About 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817193) has the molecular formula C30H36ClFN8O and a molecular weight of 579.12 g/mol. Its IUPAC name is 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 20817193
• Molecular Formula: C30H36ClFN8O
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-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)ccc1NCc1c(F)cccc1Cl
• InChI: InChI=1S/C30H36ClFN8O/c1-38-12-14-39(15-13-38)20-7-9-21(10-8-20)40-30-27(29(33)35-18-36-30)28(37-40)19-6-11-25(26(16-19)41-2)34-17-22-23(31)4-3-5-24(22)32/h3-6,11,16,18,20-21,34H,7-10,12-15,17H2,1-2H3,(H2,33,35,36)
• InChIKey: VEPZEJDHULEDIN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817193) is 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-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)ccc1NCc1c(F)cccc1Cl.

What is the InChIKey of 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VEPZEJDHULEDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN8O/c1-38-12-14-39(15-13-38)20-7-9-21(10-8-20)40-30-27(29(33)35-18-36-30)28(37-40)19-6-11-25(26(16-19)41-2)34-17-22-23(31)4-3-5-24(22)32/h3-6,11,16,18,20-21,34H,7-10,12-15,17H2,1-2H3,(H2,33,35,36).

What are the key properties of 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 579.12 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).