1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine

C30H42F3N7 — CID 144943961

About 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine

1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 144943961) has the molecular formula C30H42F3N7 and a molecular weight of 557.71 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 144943961
• Molecular Formula: C30H42F3N7
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.35
• IUPAC Name: 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: C[C@@H](CCCCC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)nn(C3CCCCC3)c2n1
• InChI: InChI=1S/C30H42F3N7/c1-22(8-6-7-15-30(31,32)33)35-29-34-20-26-27(37-40(28(26)36-29)25-9-4-3-5-10-25)24-13-11-23(12-14-24)21-39-18-16-38(2)17-19-39/h11-14,20,22,25H,3-10,15-19,21H2,1-2H3,(H,34,35,36)/t22-/m0/s1
• InChIKey: PCDIZMIHPZNCPB-QFIPXVFZSA-N
• XLogP: 6.67
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 144943961) is 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine is C[C@@H](CCCCC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)nn(C3CCCCC3)c2n1.

What is the InChIKey of 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is PCDIZMIHPZNCPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H42F3N7/c1-22(8-6-7-15-30(31,32)33)35-29-34-20-26-27(37-40(28(26)36-29)25-9-4-3-5-10-25)24-13-11-23(12-14-24)21-39-18-16-38(2)17-19-39/h11-14,20,22,25H,3-10,15-19,21H2,1-2H3,(H,34,35,36)/t22-/m0/s1.

What are the key properties of 1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine?

1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 557.71 g/mol, XLogP of 6.67, 10 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-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 144943961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).