3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H37FN8 — CID 20817014

About 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817014) has the molecular formula C30H37FN8 and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 20817014
• Molecular Formula: C30H37FN8
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.31
• IUPAC Name: 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)c(F)c1
• InChI: InChI=1S/C30H37FN8/c1-20-3-4-22(26(31)17-20)18-33-23-7-5-21(6-8-23)28-27-29(32)34-19-35-30(27)39(36-28)25-11-9-24(10-12-25)38-15-13-37(2)14-16-38/h3-8,17,19,24-25,33H,9-16,18H2,1-2H3,(H2,32,34,35)
• InChIKey: NNGDUIPGYZITHE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817014) is 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)c(F)c1.

What is the InChIKey of 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NNGDUIPGYZITHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8/c1-20-3-4-22(26(31)17-20)18-33-23-7-5-21(6-8-23)28-27-29(32)34-19-35-30(27)39(36-28)25-11-9-24(10-12-25)38-15-13-37(2)14-16-38/h3-8,17,19,24-25,33H,9-16,18H2,1-2H3,(H2,32,34,35).

What are the key properties of 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 528.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).