1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C27H37ClN6S — CID 100786565

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100786565) has the molecular formula C27H37ClN6S and a molecular weight of 513.16 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100786565
• Molecular Formula: C27H37ClN6S
• Molecular Weight: 513.16 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
• SMILES: C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1
• InChI: InChI=1S/C27H37ClN6S/c1-20-7-6-16-34(18-20)24-17-23(33-14-4-5-15-33)30-25(31-24)32-26(35)29-19-27(12-2-3-13-27)21-8-10-22(28)11-9-21/h8-11,17,20H,2-7,12-16,18-19H2,1H3,(H2,29,30,31,32,35)/t20-/m0/s1
• InChIKey: FOJQZUQTWOKSBX-FQEVSTJZSA-N
• XLogP: 5.76
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.16
LogP ≤ 5	5.76
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-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100786565) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The InChIKey is FOJQZUQTWOKSBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37ClN6S/c1-20-7-6-16-34(18-20)24-17-23(33-14-4-5-15-33)30-25(31-24)32-26(35)29-19-27(12-2-3-13-27)21-8-10-22(28)11-9-21/h8-11,17,20H,2-7,12-16,18-19H2,1H3,(H2,29,30,31,32,35)/t20-/m0/s1.

What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 513.16 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).