tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C29H32F3N7O3S2 — CID 86603175

About tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 86603175) has the molecular formula C29H32F3N7O3S2 and a molecular weight of 647.75 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 86603175
• Molecular Formula: C29H32F3N7O3S2
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.20
• IUPAC Name: tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(C)OC(=O)N1CC=CCC1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
• InChI: InChI=1S/C19H15F3N6OS2.C10H17NO2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29);4-5H,6-8H2,1-3H3
• InChIKey: HIQKWZDRERBNER-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 86603175) is tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)OC(=O)N1CC=CCC1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1.

What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is HIQKWZDRERBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6OS2.C10H17NO2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29);4-5H,6-8H2,1-3H3.

What are the key properties of tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?

tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 647.75 g/mol, XLogP of 7.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86603175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).