2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C40H39F6N13 — CID 160503214

About 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 160503214) has the molecular formula C40H39F6N13 and a molecular weight of 815.83 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 160503214
• Molecular Formula: C40H39F6N13
• Molecular Weight: 815.83 g/mol
• Exact Mass: 815.34
• IUPAC Name: 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(C)n(-c2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)CCN(CC#N)C3)n1.Cc1cc(C)n(-c2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)CCNC3)n1
• InChI: InChI=1S/C21H20F3N7.C19H19F3N6/c1-13-10-14(2)31(29-13)20-27-18-12-30(9-7-25)8-6-17(18)19(28-20)26-16-5-3-4-15(11-16)21(22,23)24;1-11-8-12(2)28(27-11)18-25-16-10-23-7-6-15(16)17(26-18)24-14-5-3-4-13(9-14)19(20,21)22/h3-5,10-11H,6,8-9,12H2,1-2H3,(H,26,27,28);3-5,8-9,23H,6-7,10H2,1-2H3,(H,24,25,26)
• InChIKey: QSBDZGCQPRYJOQ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 150.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.83
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 160503214) is 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is Cc1cc(C)n(-c2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)CCN(CC#N)C3)n1.Cc1cc(C)n(-c2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)CCNC3)n1.

What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is QSBDZGCQPRYJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7.C19H19F3N6/c1-13-10-14(2)31(29-13)20-27-18-12-30(9-7-25)8-6-17(18)19(28-20)26-16-5-3-4-15(11-16)21(22,23)24;1-11-8-12(2)28(27-11)18-25-16-10-23-7-6-15(16)17(26-18)24-14-5-3-4-13(9-14)19(20,21)22/h3-5,10-11H,6,8-9,12H2,1-2H3,(H,26,27,28);3-5,8-9,23H,6-7,10H2,1-2H3,(H,24,25,26).

What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 815.83 g/mol, XLogP of 7.61, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylpyrazol-1-yl)-4-[3-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).