1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C27H38N6S — CID 100791244

About 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100791244) has the molecular formula C27H38N6S and a molecular weight of 478.71 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100791244
• Molecular Formula: C27H38N6S
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.29
• IUPAC Name: 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)CC1
• InChI: InChI=1S/C27H38N6S/c1-20-12-15-32(16-13-20)24-18-25(33-17-14-21-8-6-7-9-22(21)19-33)30-26(29-24)31-27(34)28-23-10-4-2-3-5-11-23/h6-9,18,20,23H,2-5,10-17,19H2,1H3,(H2,28,29,30,31,34)
• InChIKey: CLQIJRUGYILTQQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100791244) is 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCCCC3)n2)CC1.

What is the InChIKey of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is CLQIJRUGYILTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6S/c1-20-12-15-32(16-13-20)24-18-25(33-17-14-21-8-6-7-9-22(21)19-33)30-26(29-24)31-27(34)28-23-10-4-2-3-5-11-23/h6-9,18,20,23H,2-5,10-17,19H2,1H3,(H2,28,29,30,31,34).

What are the key properties of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 478.71 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).