N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide

C48H44F6N10O7S2 — CID 158437946

About N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 158437946) has the molecular formula C48H44F6N10O7S2 and a molecular weight of 1051.06 g/mol. Its IUPAC name is N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 158437946
• Molecular Formula: C48H44F6N10O7S2
• Molecular Weight: 1051.06 g/mol
• Exact Mass: 1050.27
• IUPAC Name: N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1c(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc(NC(=O)c2cccc(C(F)(F)F)c2)c[n+]1[O-].Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2
• InChI: InChI=1S/C24H22F3N5O5S.C24H22F3N5O2S/c1-14-18(10-17(11-32(14)34)28-23(33)15-3-2-4-16(9-15)24(25,26)27)21-29-20-13-38(35,36)12-19(20)22(30-21)31-5-7-37-8-6-31;1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27/h2-4,9-11H,5-8,12-13H2,1H3,(H,28,33);2-4,9-11H,5-8,12-13H2,1H3,(H,29,33)
• InChIKey: HCLPUVMSQVMQAT-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 208.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide (CID 158437946) is N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide is Cc1c(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc(NC(=O)c2cccc(C(F)(F)F)c2)c[n+]1[O-].Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.

What is the InChIKey of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is HCLPUVMSQVMQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5S.C24H22F3N5O2S/c1-14-18(10-17(11-32(14)34)28-23(33)15-3-2-4-16(9-15)24(25,26)27)21-29-20-13-38(35,36)12-19(20)22(30-21)31-5-7-37-8-6-31;1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27/h2-4,9-11H,5-8,12-13H2,1H3,(H,28,33);2-4,9-11H,5-8,12-13H2,1H3,(H,29,33).

What are the key properties of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1051.06 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158437946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).