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

C29H41FN6S — CID 133179361

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

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133179361) has the molecular formula C29H41FN6S and a molecular weight of 524.75 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133179361
• Molecular Formula: C29H41FN6S
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.31
• IUPAC Name: 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1
• InChI: InChI=1S/C29H41FN6S/c1-21-11-16-35(17-12-21)25-18-26(36-15-5-6-22(2)19-36)33-27(32-25)34-28(37)31-20-29(13-3-4-14-29)23-7-9-24(30)10-8-23/h7-10,18,21-22H,3-6,11-17,19-20H2,1-2H3,(H2,31,32,33,34,37)
• InChIKey: DGUXRLVBVHQBDC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	5.89
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-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133179361) is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)n2)CC1.

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

The InChIKey is DGUXRLVBVHQBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN6S/c1-21-11-16-35(17-12-21)25-18-26(36-15-5-6-22(2)19-36)33-27(32-25)34-28(37)31-20-29(13-3-4-14-29)23-7-9-24(30)10-8-23/h7-10,18,21-22H,3-6,11-17,19-20H2,1-2H3,(H2,31,32,33,34,37).

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

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 524.75 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).