4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

C39H22Cl4F3N7O — CID 87441702

About 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (PubChem CID 87441702) has the molecular formula C39H22Cl4F3N7O and a molecular weight of 803.46 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
• PubChem CID: 87441702
• Molecular Formula: C39H22Cl4F3N7O
• Molecular Weight: 803.46 g/mol
• Exact Mass: 801.06
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
• SMILES: Nc1cc(-c2ccccc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1.Nc1nc(-c2ccc(F)cc2Cl)c2ccnc(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C20H12Cl3N3O.C19H10ClF3N4/c21-14-5-2-1-4-11(14)13-10-17(24)25-19-12(13)8-9-26(27)20(19)18-15(22)6-3-7-16(18)23;20-12-8-9(21)4-5-10(12)16-11-6-7-25-18(17(11)27-19(24)26-16)15-13(22)2-1-3-14(15)23/h1-10H,(H2,24,25);1-8H,(H2,24,26,27)
• InChIKey: JIMUKKDLESNUAC-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.46
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (CID 87441702) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is Nc1cc(-c2ccccc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1.Nc1nc(-c2ccc(F)cc2Cl)c2ccnc(-c3c(F)cccc3F)c2n1.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?

The InChIKey is JIMUKKDLESNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3O.C19H10ClF3N4/c21-14-5-2-1-4-11(14)13-10-17(24)25-19-12(13)8-9-26(27)20(19)18-15(22)6-3-7-16(18)23;20-12-8-9(21)4-5-10(12)16-11-6-7-25-18(17(11)27-19(24)26-16)15-13(22)2-1-3-14(15)23/h1-10H,(H2,24,25);1-8H,(H2,24,26,27).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?

4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 803.46 g/mol, XLogP of 10.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)pyrido[3,4-d]pyrimidin-2-amine;4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 87441702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).