1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

C27H34N6OS — CID 100779383

About 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 100779383) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• PubChem CID: 100779383
• Molecular Formula: C27H34N6OS
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.25
• IUPAC Name: 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
• SMILES: C[C@@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1
• InChI: InChI=1S/C27H34N6OS/c1-19-14-20(2)18-33(17-19)25-15-24(32-12-6-7-13-32)29-26(30-25)31-27(35)28-16-22-10-11-23(34-22)21-8-4-3-5-9-21/h3-5,8-11,15,19-20H,6-7,12-14,16-18H2,1-2H3,(H2,28,29,30,31,35)/t19-,20+
• InChIKey: UGKDVWLMGPQXEQ-BGYRXZFFSA-N
• XLogP: 5.31
• TPSA: 69.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	5.31
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,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?

The IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 100779383) is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

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

The canonical SMILES for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1.

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

The InChIKey is UGKDVWLMGPQXEQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-19-14-20(2)18-33(17-19)25-15-24(32-12-6-7-13-32)29-26(30-25)31-27(35)28-16-22-10-11-23(34-22)21-8-4-3-5-9-21/h3-5,8-11,15,19-20H,6-7,12-14,16-18H2,1-2H3,(H2,28,29,30,31,35)/t19-,20+.

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

1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 490.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).