6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

C25H26F4N4O4S — CID 164919055

About 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine

6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919055) has the molecular formula C25H26F4N4O4S and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164919055
• Molecular Formula: C25H26F4N4O4S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.16
• IUPAC Name: 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(OC3COC3)nc2n1
• InChI: InChI=1S/C25H26F4N4O4S/c1-13(17-4-3-5-20(21(17)26)25(27,28)29)30-22-19-10-18(15-6-8-38(34,35)9-7-15)24(37-16-11-36-12-16)33-23(19)32-14(2)31-22/h3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H,30,31,32,33)/t13-/m1/s1
• InChIKey: QFILPANEWJWKOO-CYBMUJFWSA-N
• XLogP: 4.73
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine (CID 164919055) is 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(OC3COC3)nc2n1.

What is the InChIKey of 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is QFILPANEWJWKOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H26F4N4O4S/c1-13(17-4-3-5-20(21(17)26)25(27,28)29)30-22-19-10-18(15-6-8-38(34,35)9-7-15)24(37-16-11-36-12-16)33-23(19)32-14(2)31-22/h3-5,10,13,15-16H,6-9,11-12H2,1-2H3,(H,30,31,32,33)/t13-/m1/s1.

What are the key properties of 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine?

6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 554.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).