tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

C53H52F6N12O7S2 — CID 167574277

About tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide

tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (PubChem CID 167574277) has the molecular formula C53H52F6N12O7S2 and a molecular weight of 1147.20 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
• PubChem CID: 167574277
• Molecular Formula: C53H52F6N12O7S2
• Molecular Weight: 1147.20 g/mol
• Exact Mass: 1146.34
• IUPAC Name: tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cc5c(s4)CCOC5)c(C(F)(F)F)c3)n2)cn1.O=C(O)c1cc2c(s1)CCOC2
• InChI: InChI=1S/C24H21F3N6O2S.C21H23F3N6O2.C8H8O3S/c1-33-12-17(11-30-33)31-23-28-6-4-19(32-23)14-2-3-15(18(8-14)24(25,26)27)10-29-22(34)21-9-16-13-35-7-5-20(16)36-21;1-20(2,3)32-19(31)26-10-14-6-5-13(9-16(14)21(22,23)24)17-7-8-25-18(29-17)28-15-11-27-30(4)12-15;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,29,34)(H,28,31,32);5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29);3H,1-2,4H2,(H,9,10)
• InChIKey: GHVYYUXMJPEHRP-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 234.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.20
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The IUPAC name of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide (CID 167574277) is tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide.

What is the SMILES notation for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The canonical SMILES for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cc5c(s4)CCOC5)c(C(F)(F)F)c3)n2)cn1.O=C(O)c1cc2c(s1)CCOC2.

What is the InChIKey of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

The InChIKey is GHVYYUXMJPEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S.C21H23F3N6O2.C8H8O3S/c1-33-12-17(11-30-33)31-23-28-6-4-19(32-23)14-2-3-15(18(8-14)24(25,26)27)10-29-22(34)21-9-16-13-35-7-5-20(16)36-21;1-20(2,3)32-19(31)26-10-14-6-5-13(9-16(14)21(22,23)24)17-7-8-25-18(29-17)28-15-11-27-30(4)12-15;9-8(10)7-3-5-4-11-2-1-6(5)12-7/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,29,34)(H,28,31,32);5-9,11-12H,10H2,1-4H3,(H,26,31)(H,25,28,29);3H,1-2,4H2,(H,9,10).

What are the key properties of tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide?

tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide has a molecular weight of 1147.20 g/mol, XLogP of 10.89, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid;N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide is sourced from PubChem (CID 167574277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).