(3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C20H16F7N7O — CID 71550363

About (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 71550363) has the molecular formula C20H16F7N7O and a molecular weight of 503.38 g/mol. Its IUPAC name is (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

• Compound Name: (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
• PubChem CID: 71550363
• Molecular Formula: C20H16F7N7O
• Molecular Weight: 503.38 g/mol
• Exact Mass: 503.13
• IUPAC Name: (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
• SMILES: C[C@@]1(c2nc(Nc3ncnc4cc(C(F)(F)F)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
• InChI: InChI=1S/C20H16F7N7O/c1-17(7-35-18(2,16(28)34-17)20(25,26)27)14-10(21)3-4-12(32-14)33-15-13-11(30-8-31-15)5-9(6-29-13)19(22,23)24/h3-6,8H,7H2,1-2H3,(H2,28,34)(H,30,31,32,33)/t17-,18+/m0/s1
• InChIKey: NTKVVULXBBNHFM-ZWKOTPCHSA-N
• XLogP: 4.24
• TPSA: 111.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The IUPAC name of (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 71550363) is (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

What is the SMILES notation for (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The canonical SMILES for (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C[C@@]1(c2nc(Nc3ncnc4cc(C(F)(F)F)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.

What is the InChIKey of (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The InChIKey is NTKVVULXBBNHFM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H16F7N7O/c1-17(7-35-18(2,16(28)34-17)20(25,26)27)14-10(21)3-4-12(32-14)33-15-13-11(30-8-31-15)5-9(6-29-13)19(22,23)24/h3-6,8H,7H2,1-2H3,(H2,28,34)(H,30,31,32,33)/t17-,18+/m0/s1.

What are the key properties of (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

(3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 503.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-[3-fluoro-6-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 71550363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).