1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone

C33H39FN6O2 — CID 83275912

About 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone

1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone (PubChem CID 83275912) has the molecular formula C33H39FN6O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 83275912
• Molecular Formula: C33H39FN6O2
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
• SMILES: Cc1nn(-c2ccc(F)cc2)c2nc(CC3CCCCC3)nc(N3CCCN(C(=O)COCc4ccccc4)CC3)c12
• InChI: InChI=1S/C33H39FN6O2/c1-24-31-32(39-18-8-17-38(19-20-39)30(41)23-42-22-26-11-6-3-7-12-26)35-29(21-25-9-4-2-5-10-25)36-33(31)40(37-24)28-15-13-27(34)14-16-28/h3,6-7,11-16,25H,2,4-5,8-10,17-23H2,1H3
• InChIKey: MJNXKNTXKCPSCT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone (CID 83275912) is 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone is Cc1nn(-c2ccc(F)cc2)c2nc(CC3CCCCC3)nc(N3CCCN(C(=O)COCc4ccccc4)CC3)c12.

What is the InChIKey of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?

The InChIKey is MJNXKNTXKCPSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O2/c1-24-31-32(39-18-8-17-38(19-20-39)30(41)23-42-22-26-11-6-3-7-12-26)35-29(21-25-9-4-2-5-10-25)36-33(31)40(37-24)28-15-13-27(34)14-16-28/h3,6-7,11-16,25H,2,4-5,8-10,17-23H2,1H3.

What are the key properties of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?

1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone has a molecular weight of 570.71 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 83275912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).