[3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate

C26H25F3N6O2 — CID 74423998

About [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate

[3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate (PubChem CID 74423998) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate.

Molecular Properties

• Compound Name: [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate
• PubChem CID: 74423998
• Molecular Formula: C26H25F3N6O2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.20
• IUPAC Name: [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate
• SMILES: CC(=O)OCCC(Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C26H25F3N6O2/c1-16-3-5-23(19(11-16)12-30)35-9-7-22-20(14-35)25(33-15-32-22)34-21(8-10-37-17(2)36)18-4-6-24(31-13-18)26(27,28)29/h3-6,11,13,15,21H,7-10,14H2,1-2H3,(H,32,33,34)
• InChIKey: BIWOHBJNIWPIDF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate?

The IUPAC name of [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate (CID 74423998) is [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate.

What is the SMILES notation for [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate?

The canonical SMILES for [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate is CC(=O)OCCC(Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate?

The InChIKey is BIWOHBJNIWPIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-16-3-5-23(19(11-16)12-30)35-9-7-22-20(14-35)25(33-15-32-22)34-21(8-10-37-17(2)36)18-4-6-24(31-13-18)26(27,28)29/h3-6,11,13,15,21H,7-10,14H2,1-2H3,(H,32,33,34).

What are the key properties of [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate?

[3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate has a molecular weight of 510.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] acetate is sourced from PubChem (CID 74423998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).