6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C22H30FN5S — CID 139319968

About 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139319968) has the molecular formula C22H30FN5S and a molecular weight of 415.58 g/mol. Its IUPAC name is 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
• PubChem CID: 139319968
• Molecular Formula: C22H30FN5S
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.22
• IUPAC Name: 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
• SMILES: C=C/C=C\N(C)C(C)c1cc(NC2CCC(C)(F)CC2)nc(-c2nc(C)cs2)n1
• InChI: InChI=1S/C22H30FN5S/c1-6-7-12-28(5)16(3)18-13-19(25-17-8-10-22(4,23)11-9-17)27-20(26-18)21-24-15(2)14-29-21/h6-7,12-14,16-17H,1,8-11H2,2-5H3,(H,25,26,27)/b12-7-
• InChIKey: PRPQAULXZJUZGH-GHXNOFRVSA-N
• XLogP: 5.68
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?

The IUPAC name of 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139319968) is 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is C=C/C=C\N(C)C(C)c1cc(NC2CCC(C)(F)CC2)nc(-c2nc(C)cs2)n1.

What is the InChIKey of 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?

The InChIKey is PRPQAULXZJUZGH-GHXNOFRVSA-N. The full InChI is InChI=1S/C22H30FN5S/c1-6-7-12-28(5)16(3)18-13-19(25-17-8-10-22(4,23)11-9-17)27-20(26-18)21-24-15(2)14-29-21/h6-7,12-14,16-17H,1,8-11H2,2-5H3,(H,25,26,27)/b12-7-.

What are the key properties of 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?

6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 415.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[[(1Z)-buta-1,3-dienyl]-methylamino]ethyl]-N-(4-fluoro-4-methylcyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139319968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).