1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C33H42FN7S — CID 100787128

About 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100787128) has the molecular formula C33H42FN7S and a molecular weight of 587.81 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100787128
• Molecular Formula: C33H42FN7S
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.32
• IUPAC Name: 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1
• InChI: InChI=1S/C33H42FN7S/c1-25-13-17-40(18-14-25)29-23-30(41-21-19-39(20-22-41)28-7-3-2-4-8-28)37-31(36-29)38-32(42)35-24-33(15-5-6-16-33)26-9-11-27(34)12-10-26/h2-4,7-12,23,25H,5-6,13-22,24H2,1H3,(H2,35,36,37,38,42)
• InChIKey: GMWSJRUPKDXEAI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	5.98
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-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100787128) is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1.

What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is GMWSJRUPKDXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7S/c1-25-13-17-40(18-14-25)29-23-30(41-21-19-39(20-22-41)28-7-3-2-4-8-28)37-31(36-29)38-32(42)35-24-33(15-5-6-16-33)26-9-11-27(34)12-10-26/h2-4,7-12,23,25H,5-6,13-22,24H2,1H3,(H2,35,36,37,38,42).

What are the key properties of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 587.81 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100787128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).