4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane

C27H33F3N4O4S — CID 166129867

About 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane

4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 166129867) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 166129867
• Molecular Formula: C27H33F3N4O4S
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.22
• IUPAC Name: 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: CC.CN(Cc1cccc(C(F)F)c1F)c1ncnc2c1cc(C1(OC3COC3)CCS(=O)CC1)c(=O)n2C
• InChI: InChI=1S/C25H27F3N4O4S.C2H6/c1-31(11-15-4-3-5-17(20(15)26)21(27)28)22-18-10-19(24(33)32(2)23(18)30-14-29-22)25(36-16-12-35-13-16)6-8-37(34)9-7-25;1-2/h3-5,10,14,16,21H,6-9,11-13H2,1-2H3;1-2H3
• InChIKey: COTZEXOVJVXHIZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 166129867) is 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane is CC.CN(Cc1cccc(C(F)F)c1F)c1ncnc2c1cc(C1(OC3COC3)CCS(=O)CC1)c(=O)n2C.

What is the InChIKey of 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is COTZEXOVJVXHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S.C2H6/c1-31(11-15-4-3-5-17(20(15)26)21(27)28)22-18-10-19(24(33)32(2)23(18)30-14-29-22)25(36-16-12-35-13-16)6-8-37(34)9-7-25;1-2/h3-5,10,14,16,21H,6-9,11-13H2,1-2H3;1-2H3.

What are the key properties of 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 566.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 166129867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).