1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

C28H39FN6O2S — CID 100790140

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 100790140) has the molecular formula C28H39FN6O2S and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 100790140
• Molecular Formula: C28H39FN6O2S
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1
• InChI: InChI=1S/C28H39FN6O2S/c1-20-15-21(2)18-35(17-20)25-16-24(34-9-13-37-14-10-34)31-26(32-25)33-27(38)30-19-28(7-11-36-12-8-28)22-3-5-23(29)6-4-22/h3-6,16,20-21H,7-15,17-19H2,1-2H3,(H2,30,31,32,33,38)/t20-,21-/m1/s1
• InChIKey: YRPXITLCCHDLGG-NHCUHLMSSA-N
• XLogP: 3.97
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	3.97
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (CID 100790140) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

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

The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1.

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

The InChIKey is YRPXITLCCHDLGG-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H39FN6O2S/c1-20-15-21(2)18-35(17-20)25-16-24(34-9-13-37-14-10-34)31-26(32-25)33-27(38)30-19-28(7-11-36-12-8-28)22-3-5-23(29)6-4-22/h3-6,16,20-21H,7-15,17-19H2,1-2H3,(H2,30,31,32,33,38)/t20-,21-/m1/s1.

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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 542.73 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 100790140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).