tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate

C32H33FN8O3S — CID 87086797

About tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate (PubChem CID 87086797) has the molecular formula C32H33FN8O3S and a molecular weight of 628.73 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate
• PubChem CID: 87086797
• Molecular Formula: C32H33FN8O3S
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.24
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate
• SMILES: Cc1ncc(-c2ccnc(Nc3ncc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4NC(=O)OC(C)(C)C)s3)n2)n1C(C)C
• InChI: InChI=1S/C32H33FN8O3S/c1-18(2)41-19(3)35-16-26(41)24-13-14-34-29(38-24)40-30-36-17-27(45-30)28(42)37-25-15-21(20-7-10-22(33)11-8-20)9-12-23(25)39-31(43)44-32(4,5)6/h7-18H,1-6H3,(H,37,42)(H,39,43)(H,34,36,38,40)
• InChIKey: SZJFWXVXRZVYBO-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate (CID 87086797) is tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate is Cc1ncc(-c2ccnc(Nc3ncc(C(=O)Nc4cc(-c5ccc(F)cc5)ccc4NC(=O)OC(C)(C)C)s3)n2)n1C(C)C.

What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate?

The InChIKey is SZJFWXVXRZVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3S/c1-18(2)41-19(3)35-16-26(41)24-13-14-34-29(38-24)40-30-36-17-27(45-30)28(42)37-25-15-21(20-7-10-22(33)11-8-20)9-12-23(25)39-31(43)44-32(4,5)6/h7-18H,1-6H3,(H,37,42)(H,39,43)(H,34,36,38,40).

What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate has a molecular weight of 628.73 g/mol, XLogP of 7.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 87086797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).