1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine

C28H38F3N7 — CID 162614533

About 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 162614533) has the molecular formula C28H38F3N7 and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 162614533
• Molecular Formula: C28H38F3N7
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.31
• IUPAC Name: 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CCCN1CCN(Cc2ccc(-c3nn(C4CCCCC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1
• InChI: InChI=1S/C28H38F3N7/c1-2-14-36-15-17-37(18-16-36)20-21-8-10-22(11-9-21)25-24-19-33-27(32-13-12-28(29,30)31)34-26(24)38(35-25)23-6-4-3-5-7-23/h8-11,19,23H,2-7,12-18,20H2,1H3,(H,32,33,34)
• InChIKey: DKOXBXAMJOGBND-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 162614533) is 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine is CCCN1CCN(Cc2ccc(-c3nn(C4CCCCC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.

What is the InChIKey of 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is DKOXBXAMJOGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7/c1-2-14-36-15-17-37(18-16-36)20-21-8-10-22(11-9-21)25-24-19-33-27(32-13-12-28(29,30)31)34-26(24)38(35-25)23-6-4-3-5-7-23/h8-11,19,23H,2-7,12-18,20H2,1H3,(H,32,33,34).

What are the key properties of 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine?

1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 529.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 162614533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).