3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H33FN8O — CID 59981352

About 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59981352) has the molecular formula C28H33FN8O and a molecular weight of 516.63 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 59981352
• Molecular Formula: C28H33FN8O
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.28
• IUPAC Name: 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(OCc5ccncc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H33FN8O/c1-35-12-14-36(15-13-35)21-3-5-22(6-4-21)37-28-25(27(30)32-18-33-28)26(34-37)20-2-7-24(23(29)16-20)38-17-19-8-10-31-11-9-19/h2,7-11,16,18,21-22H,3-6,12-15,17H2,1H3,(H2,30,32,33)
• InChIKey: GCLSUDQSQGKIDG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59981352) is 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(OCc5ccncc5)c(F)c4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is GCLSUDQSQGKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O/c1-35-12-14-36(15-13-35)21-3-5-22(6-4-21)37-28-25(27(30)32-18-33-28)26(34-37)20-2-7-24(23(29)16-20)38-17-19-8-10-31-11-9-19/h2,7-11,16,18,21-22H,3-6,12-15,17H2,1H3,(H2,30,32,33).

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

3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 516.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59981352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).