1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea

C27H35N7OS — CID 100778719

About 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 100778719) has the molecular formula C27H35N7OS and a molecular weight of 505.69 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 100778719
• Molecular Formula: C27H35N7OS
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
• SMILES: C[C@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1
• InChI: InChI=1S/C27H35N7OS/c1-20-15-21(2)19-34(18-20)25-16-24(33-12-10-32(11-13-33)22-7-4-3-5-8-22)29-26(30-25)31-27(36)28-17-23-9-6-14-35-23/h3-9,14,16,20-21H,10-13,15,17-19H2,1-2H3,(H2,28,29,30,31,36)/t20-,21-/m0/s1
• InChIKey: QCWSXLQFACBVNH-SFTDATJTSA-N
• XLogP: 4.37
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (CID 100778719) is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

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

The canonical SMILES for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is C[C@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1.

What is the InChIKey of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?

The InChIKey is QCWSXLQFACBVNH-SFTDATJTSA-N. The full InChI is InChI=1S/C27H35N7OS/c1-20-15-21(2)19-34(18-20)25-16-24(33-12-10-32(11-13-33)22-7-4-3-5-8-22)29-26(30-25)31-27(36)28-17-23-9-6-14-35-23/h3-9,14,16,20-21H,10-13,15,17-19H2,1-2H3,(H2,28,29,30,31,36)/t20-,21-/m0/s1.

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

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 505.69 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 100778719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).