tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate

C24H29FN6O4S — CID 176883769

About tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 176883769) has the molecular formula C24H29FN6O4S and a molecular weight of 516.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
• PubChem CID: 176883769
• Molecular Formula: C24H29FN6O4S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.20
• IUPAC Name: tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
• SMILES: Cc1nc(NC(=O)OC(C)(C)C)sc1-c1nc(Nc2cccc(NC(=O)OC(C)(C)C)c2)ncc1F
• InChI: InChI=1S/C24H29FN6O4S/c1-13-18(36-20(27-13)31-22(33)35-24(5,6)7)17-16(25)12-26-19(30-17)28-14-9-8-10-15(11-14)29-21(32)34-23(2,3)4/h8-12H,1-7H3,(H,29,32)(H,26,28,30)(H,27,31,33)
• InChIKey: WLXGESLWWRCNMF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate (CID 176883769) is tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1-c1nc(Nc2cccc(NC(=O)OC(C)(C)C)c2)ncc1F.

What is the InChIKey of tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate?

The InChIKey is WLXGESLWWRCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4S/c1-13-18(36-20(27-13)31-22(33)35-24(5,6)7)17-16(25)12-26-19(30-17)28-14-9-8-10-15(11-14)29-21(32)34-23(2,3)4/h8-12H,1-7H3,(H,29,32)(H,26,28,30)(H,27,31,33).

What are the key properties of tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate?

tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 176883769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).