1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

C31H37FN6OS — CID 100790181

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 100790181) has the molecular formula C31H37FN6OS and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 100790181
• Molecular Formula: C31H37FN6OS
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.27
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1
• InChI: InChI=1S/C31H37FN6OS/c1-22-5-4-14-37(18-22)27-17-28(38-19-23-6-2-3-7-24(23)20-38)35-29(34-27)36-30(40)33-21-31(12-15-39-16-13-31)25-8-10-26(32)11-9-25/h2-3,6-11,17,22H,4-5,12-16,18-21H2,1H3,(H2,33,34,35,36,40)/t22-/m1/s1
• InChIKey: NOXZSFYMMTXWDU-JOCHJYFZSA-N
• XLogP: 5.41
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.41
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-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea (CID 100790181) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCOCC3)n2)C1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?

The InChIKey is NOXZSFYMMTXWDU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37FN6OS/c1-22-5-4-14-37(18-22)27-17-28(38-19-23-6-2-3-7-24(23)20-38)35-29(34-27)36-30(40)33-21-31(12-15-39-16-13-31)25-8-10-26(32)11-9-25/h2-3,6-11,17,22H,4-5,12-16,18-21H2,1H3,(H2,33,34,35,36,40)/t22-/m1/s1.

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 560.74 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 100790181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).