1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

C31H45FN6S — CID 100789037

About 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100789037) has the molecular formula C31H45FN6S and a molecular weight of 552.81 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
• PubChem CID: 100789037
• Molecular Formula: C31H45FN6S
• Molecular Weight: 552.81 g/mol
• Exact Mass: 552.34
• IUPAC Name: 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
• SMILES: C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1
• InChI: InChI=1S/C31H45FN6S/c1-23-18-24(2)21-38(20-23)28-19-27(37-16-8-3-4-9-17-37)34-29(35-28)36-30(39)33-22-31(14-6-5-7-15-31)25-10-12-26(32)13-11-25/h10-13,19,23-24H,3-9,14-18,20-22H2,1-2H3,(H2,33,34,35,36,39)/t23-,24-/m0/s1
• InChIKey: VKFYONICDZHMSR-ZEQRLZLVSA-N
• XLogP: 6.67
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.81
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 100789037) is 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?

The InChIKey is VKFYONICDZHMSR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H45FN6S/c1-23-18-24(2)21-38(20-23)28-19-27(37-16-8-3-4-9-17-37)34-29(35-28)36-30(39)33-22-31(14-6-5-7-15-31)25-10-12-26(32)13-11-25/h10-13,19,23-24H,3-9,14-18,20-22H2,1-2H3,(H2,33,34,35,36,39)/t23-,24-/m0/s1.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 552.81 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100789037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).