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

C24H21F3N6O2S — CID 118139626

About 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

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 118139626) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 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: 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: 118139626
• Molecular Formula: C24H21F3N6O2S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.14
• IUPAC Name: 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)c4cc5c(s4)CCOC5)c(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C24H21F3N6O2S/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/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,29,34)(H,28,31,32)
• InChIKey: NMARTSMAKBTOTO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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 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 118139626) is 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 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 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)c4cc5c(s4)CCOC5)c(C(F)(F)F)c3)n2)cn1.

What is the InChIKey of 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 NMARTSMAKBTOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/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/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,29,34)(H,28,31,32).

What are the key properties of 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?

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 514.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 118139626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).