1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

C30H39N7S — CID 100782824

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100782824) has the molecular formula C30H39N7S and a molecular weight of 529.76 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• PubChem CID: 100782824
• Molecular Formula: C30H39N7S
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.30
• IUPAC Name: 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• SMILES: Cc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1
• InChI: InChI=1S/C30H39N7S/c1-22-9-11-25(12-10-22)19-31-30(38)34-29-32-27(18-28(33-29)37-20-23(2)17-24(3)21-37)36-15-13-35(14-16-36)26-7-5-4-6-8-26/h4-12,18,23-24H,13-17,19-21H2,1-3H3,(H2,31,32,33,34,38)/t23-,24-/m1/s1
• InChIKey: YSRPCYNOZIVJEC-DNQXCXABSA-N
• XLogP: 5.08
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	5.08
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-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 100782824) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1.

What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The InChIKey is YSRPCYNOZIVJEC-DNQXCXABSA-N. The full InChI is InChI=1S/C30H39N7S/c1-22-9-11-25(12-10-22)19-31-30(38)34-29-32-27(18-28(33-29)37-20-23(2)17-24(3)21-37)36-15-13-35(14-16-36)26-7-5-4-6-8-26/h4-12,18,23-24H,13-17,19-21H2,1-3H3,(H2,31,32,33,34,38)/t23-,24-/m1/s1.

What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 529.76 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100782824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).