6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile

C27H21Cl2F3N6O — CID 134183553

About 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile

6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 134183553) has the molecular formula C27H21Cl2F3N6O and a molecular weight of 573.41 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile
• PubChem CID: 134183553
• Molecular Formula: C27H21Cl2F3N6O
• Molecular Weight: 573.41 g/mol
• Exact Mass: 572.11
• IUPAC Name: 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile
• SMILES: N#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(C4CCNCC4)c(CC(F)(F)F)c3)nc12
• InChI: InChI=1S/C27H21Cl2F3N6O/c28-21-2-1-3-22(29)24(21)38-14-17(12-33)23-20(25(38)39)13-35-26(37-23)36-18-4-5-19(15-6-8-34-9-7-15)16(10-18)11-27(30,31)32/h1-5,10,13-15,34H,6-9,11H2,(H,35,36,37)
• InChIKey: MWLVRASAWYLSII-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.41
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile?

The IUPAC name of 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 134183553) is 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile?

The canonical SMILES for 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile is N#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(C4CCNCC4)c(CC(F)(F)F)c3)nc12.

What is the InChIKey of 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile?

The InChIKey is MWLVRASAWYLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N6O/c28-21-2-1-3-22(29)24(21)38-14-17(12-33)23-20(25(38)39)13-35-26(37-23)36-18-4-5-19(15-6-8-34-9-7-15)16(10-18)11-27(30,31)32/h1-5,10,13-15,34H,6-9,11H2,(H,35,36,37).

What are the key properties of 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile?

6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 573.41 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 134183553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).