1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C34H44ClN7S — CID 133179339

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133179339) has the molecular formula C34H44ClN7S and a molecular weight of 618.30 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133179339
• Molecular Formula: C34H44ClN7S
• Molecular Weight: 618.30 g/mol
• Exact Mass: 617.31
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1
• InChI: InChI=1S/C34H44ClN7S/c1-25-20-26(2)23-42(22-25)31-21-30(41-18-16-40(17-19-41)29-8-4-3-5-9-29)37-32(38-31)39-33(43)36-24-34(14-6-7-15-34)27-10-12-28(35)13-11-27/h3-5,8-13,21,25-26H,6-7,14-20,22-24H2,1-2H3,(H2,36,37,38,39,43)
• InChIKey: OFEFNQMNADIYSM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.30
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 133179339) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is OFEFNQMNADIYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN7S/c1-25-20-26(2)23-42(22-25)31-21-30(41-18-16-40(17-19-41)29-8-4-3-5-9-29)37-32(38-31)39-33(43)36-24-34(14-6-7-15-34)27-10-12-28(35)13-11-27/h3-5,8-13,21,25-26H,6-7,14-20,22-24H2,1-2H3,(H2,36,37,38,39,43).

What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 618.30 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).