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

C24H22F3N5O4S — CID 90456441

About N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-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)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456441) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90456441
• Molecular Formula: C24H22F3N5O4S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.13
• IUPAC Name: N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CS(=O)(=O)C2
• InChI: InChI=1S/C24H22F3N5O4S/c1-14-18(10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27)21-30-20-13-37(34,35)12-19(20)22(31-21)32-5-7-36-8-6-32/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33)
• InChIKey: DZXHQPSNWGYPHD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456441) is N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CS(=O)(=O)C2.

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

The InChIKey is DZXHQPSNWGYPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-14-18(10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27)21-30-20-13-37(34,35)12-19(20)22(31-21)32-5-7-36-8-6-32/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33).

What are the key properties of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-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)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).