1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C32H39ClN6S — CID 133179402

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133179402) has the molecular formula C32H39ClN6S and a molecular weight of 575.23 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133179402
• Molecular Formula: C32H39ClN6S
• Molecular Weight: 575.23 g/mol
• Exact Mass: 574.26
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1
• InChI: InChI=1S/C32H39ClN6S/c1-23-8-7-16-38(20-23)28-19-29(39-17-13-24-9-2-3-10-25(24)21-39)36-30(35-28)37-31(40)34-22-32(14-4-5-15-32)26-11-6-12-27(33)18-26/h2-3,6,9-12,18-19,23H,4-5,7-8,13-17,20-22H2,1H3,(H2,34,35,36,37,40)
• InChIKey: CFMKLBLGJLCGQC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.23
LogP ≤ 5	6.73
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-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133179402) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is CFMKLBLGJLCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6S/c1-23-8-7-16-38(20-23)28-19-29(39-17-13-24-9-2-3-10-25(24)21-39)36-30(35-28)37-31(40)34-22-32(14-4-5-15-32)26-11-6-12-27(33)18-26/h2-3,6,9-12,18-19,23H,4-5,7-8,13-17,20-22H2,1H3,(H2,34,35,36,37,40).

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 575.23 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).