4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile

C19H14F4N8O — CID 78320810

About 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile

4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 78320810) has the molecular formula C19H14F4N8O and a molecular weight of 446.37 g/mol. Its IUPAC name is 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 78320810
• Molecular Formula: C19H14F4N8O
• Molecular Weight: 446.37 g/mol
• Exact Mass: 446.12
• IUPAC Name: 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile
• SMILES: C[C@@]1(c2cc(Nc3ncnc4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C19H14F4N8O/c1-18(4-13(19(21,22)23)32-17(25)31-18)11-3-10(7-27-15(11)20)30-16-14-12(28-8-29-16)2-9(5-24)6-26-14/h2-3,6-8,13H,4H2,1H3,(H2,25,31)(H,28,29,30)/t13-,18-/m0/s1
• InChIKey: KJBKHJJJGKNGTR-UGSOOPFHSA-N
• XLogP: 3.06
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 78320810) is 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile is C[C@@]1(c2cc(Nc3ncnc4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is KJBKHJJJGKNGTR-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H14F4N8O/c1-18(4-13(19(21,22)23)32-17(25)31-18)11-3-10(7-27-15(11)20)30-16-14-12(28-8-29-16)2-9(5-24)6-26-14/h2-3,6-8,13H,4H2,1H3,(H2,25,31)(H,28,29,30)/t13-,18-/m0/s1.

What are the key properties of 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?

4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 446.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 78320810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).