(2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C35H37FN6O — CID 98368676

About (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 98368676) has the molecular formula C35H37FN6O and a molecular weight of 576.72 g/mol. Its IUPAC name is (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• PubChem CID: 98368676
• Molecular Formula: C35H37FN6O
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.30
• IUPAC Name: (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
• SMILES: CC[C@H](C(=O)N1CCCN(c2nc(Cc3ccc(C)cc3)nc3c2c(C)nn3-c2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C35H37FN6O/c1-4-30(27-9-6-5-7-10-27)35(43)41-20-8-19-40(21-22-41)33-32-25(3)39-42(29-17-15-28(36)16-18-29)34(32)38-31(37-33)23-26-13-11-24(2)12-14-26/h5-7,9-18,30H,4,8,19-23H2,1-3H3/t30-/m0/s1
• InChIKey: RGISVJPCQZGCCX-PMERELPUSA-N
• XLogP: 6.39
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The IUPAC name of (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one (CID 98368676) is (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCCN(c2nc(Cc3ccc(C)cc3)nc3c2c(C)nn3-c2ccc(F)cc2)CC1)c1ccccc1.

What is the InChIKey of (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

The InChIKey is RGISVJPCQZGCCX-PMERELPUSA-N. The full InChI is InChI=1S/C35H37FN6O/c1-4-30(27-9-6-5-7-10-27)35(43)41-20-8-19-40(21-22-41)33-32-25(3)39-42(29-17-15-28(36)16-18-29)34(32)38-31(37-33)23-26-13-11-24(2)12-14-26/h5-7,9-18,30H,4,8,19-23H2,1-3H3/t30-/m0/s1.

What are the key properties of (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one?

(2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 576.72 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 98368676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).