5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

C40H56N4OS — CID 167614035

About 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (PubChem CID 167614035) has the molecular formula C40H56N4OS and a molecular weight of 640.98 g/mol. Its IUPAC name is 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• PubChem CID: 167614035
• Molecular Formula: C40H56N4OS
• Molecular Weight: 640.98 g/mol
• Exact Mass: 640.42
• IUPAC Name: 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• SMILES: CC(C)(C)c1cc(C#CC(C)(C)C2CC2)cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C
• InChI: InChI=1S/C40H56N4OS/c1-37(2,3)31-21-26(14-17-40(10,11)30-12-13-30)20-29(34(31)38(4,5)6)25-45-32-22-28(23-42-35(32)41)33-24-43-36(46-33)27-15-18-44(19-16-27)39(7,8)9/h20-24,27,30H,12-13,15-16,18-19,25H2,1-11H3,(H2,41,42)
• InChIKey: DDTSWUFJMTWDSN-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.98
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The IUPAC name of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (CID 167614035) is 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

What is the SMILES notation for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The canonical SMILES for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is CC(C)(C)c1cc(C#CC(C)(C)C2CC2)cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C.

What is the InChIKey of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The InChIKey is DDTSWUFJMTWDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4OS/c1-37(2,3)31-21-26(14-17-40(10,11)30-12-13-30)20-29(34(31)38(4,5)6)25-45-32-22-28(23-42-35(32)41)33-24-43-36(46-33)27-15-18-44(19-16-27)39(7,8)9/h20-24,27,30H,12-13,15-16,18-19,25H2,1-11H3,(H2,41,42).

What are the key properties of 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine has a molecular weight of 640.98 g/mol, XLogP of 9.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3-cyclopropyl-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 167614035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).