2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one

C32H41F2N5OS — CID 163245846

About 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one

2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (PubChem CID 163245846) has the molecular formula C32H41F2N5OS and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
• PubChem CID: 163245846
• Molecular Formula: C32H41F2N5OS
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
• SMILES: Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C4CCC(F)(F)CC4)CC3C(C)C)c2)n1
• InChI: InChI=1S/C32H41F2N5OS/c1-21(2)28-20-38(24-12-14-32(33,34)15-13-24)16-7-17-39(28)25-10-6-11-26(18-25)41-37-31-35-27(19-29(40)36-31)30-22(3)8-5-9-23(30)4/h5-6,8-11,18-19,21,24,28H,7,12-17,20H2,1-4H3,(H2,35,36,37,40)
• InChIKey: WUSXXIUBJGQHDN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?

The IUPAC name of 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (CID 163245846) is 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?

The canonical SMILES for 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(C4CCC(F)(F)CC4)CC3C(C)C)c2)n1.

What is the InChIKey of 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?

The InChIKey is WUSXXIUBJGQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N5OS/c1-21(2)28-20-38(24-12-14-32(33,34)15-13-24)16-7-17-39(28)25-10-6-11-26(18-25)41-37-31-35-27(19-29(40)36-31)30-22(3)8-5-9-23(30)4/h5-6,8-11,18-19,21,24,28H,7,12-17,20H2,1-4H3,(H2,35,36,37,40).

What are the key properties of 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?

2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one has a molecular weight of 581.78 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-(4,4-difluorocyclohexyl)-2-propan-2-yl-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).