1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C28H39ClN6OS — CID 100787528

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100787528) has the molecular formula C28H39ClN6OS and a molecular weight of 543.18 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100787528
• Molecular Formula: C28H39ClN6OS
• Molecular Weight: 543.18 g/mol
• Exact Mass: 542.26
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• SMILES: C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1
• InChI: InChI=1S/C28H39ClN6OS/c1-20-14-21(2)18-35(17-20)25-16-24(34-10-12-36-13-11-34)31-26(32-25)33-27(37)30-19-28(8-3-4-9-28)22-6-5-7-23(29)15-22/h5-7,15-16,20-21H,3-4,8-14,17-19H2,1-2H3,(H2,30,31,32,33,37)/t20-,21-/m0/s1
• InChIKey: IFXJWZDDQFWJGP-SFTDATJTSA-N
• XLogP: 5.25
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.18
LogP ≤ 5	5.25
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-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100787528) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1.

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

The InChIKey is IFXJWZDDQFWJGP-SFTDATJTSA-N. The full InChI is InChI=1S/C28H39ClN6OS/c1-20-14-21(2)18-35(17-20)25-16-24(34-10-12-36-13-11-34)31-26(32-25)33-27(37)30-19-28(8-3-4-9-28)22-6-5-7-23(29)15-22/h5-7,15-16,20-21H,3-4,8-14,17-19H2,1-2H3,(H2,30,31,32,33,37)/t20-,21-/m0/s1.

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

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 543.18 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).