4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C28H37N5OS — CID 163247890

About 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 163247890) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
• PubChem CID: 163247890
• Molecular Formula: C28H37N5OS
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.27
• IUPAC Name: 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
• SMILES: CC1CC2CC(C)CC(Oc3cc(-c4ccccc4C(C)C)nc(NSc4cnn(C)c4)n3)(C1)C2
• InChI: InChI=1S/C28H37N5OS/c1-18(2)23-8-6-7-9-24(23)25-12-26(31-27(30-25)32-35-22-16-29-33(5)17-22)34-28-13-19(3)10-21(15-28)11-20(4)14-28/h6-9,12,16-21H,10-11,13-15H2,1-5H3,(H,30,31,32)
• InChIKey: SFMIWXUCMZEPFK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?

The IUPAC name of 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 163247890) is 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?

The canonical SMILES for 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is CC1CC2CC(C)CC(Oc3cc(-c4ccccc4C(C)C)nc(NSc4cnn(C)c4)n3)(C1)C2.

What is the InChIKey of 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?

The InChIKey is SFMIWXUCMZEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-18(2)23-8-6-7-9-24(23)25-12-26(31-27(30-25)32-35-22-16-29-33(5)17-22)34-28-13-19(3)10-21(15-28)11-20(4)14-28/h6-9,12,16-21H,10-11,13-15H2,1-5H3,(H,30,31,32).

What are the key properties of 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?

4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 491.71 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 163247890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).