3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C29H39FN6O — CID 93299069

About 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 93299069) has the molecular formula C29H39FN6O and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 93299069
• Molecular Formula: C29H39FN6O
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.32
• IUPAC Name: 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC[C@H](C)c1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C29H39FN6O/c1-4-7-20(2)27-31-28(26-21(3)33-36(29(26)32-27)24-13-11-23(30)12-14-24)35-18-16-34(17-19-35)25(37)15-10-22-8-5-6-9-22/h11-14,20,22H,4-10,15-19H2,1-3H3/t20-/m0/s1
• InChIKey: GZZSTQKMOSLHPN-FQEVSTJZSA-N
• XLogP: 5.79
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 93299069) is 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC[C@H](C)c1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is GZZSTQKMOSLHPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H39FN6O/c1-4-7-20(2)27-31-28(26-21(3)33-36(29(26)32-27)24-13-11-23(30)12-14-24)35-18-16-34(17-19-35)25(37)15-10-22-8-5-6-9-22/h11-14,20,22H,4-10,15-19H2,1-3H3/t20-/m0/s1.

What are the key properties of 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 506.67 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93299069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).