5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one

C34H32ClF2MnN7O4 — CID 177216595

About 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one

5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one (PubChem CID 177216595) has the molecular formula C34H32ClF2MnN7O4 and a molecular weight of 731.06 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one
• PubChem CID: 177216595
• Molecular Formula: C34H32ClF2MnN7O4
• Molecular Weight: 731.06 g/mol
• Exact Mass: 730.16
• IUPAC Name: 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one
• SMILES: [CH2-][C@H]1CCC(=O)N1.[CH2-]c1ncc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)nc1OC.[Mn+2]
• InChI: InChI=1S/C29H24ClF2N6O3.C5H8NO.Mn/c1-14-16(17-9-6-10-18(24(17)30)21-13-33-15(2)27(36-21)41-5)8-7-11-19(14)34-26-23-22(12-20(35-26)25(31)32)37(3)29(40)38(4)28(23)39;1-4-2-3-5(7)6-4;/h6-13,25H,2H2,1,3-5H3,(H,34,35);4H,1-3H2,(H,6,7);/q2*-1;+2/t;4-;/m.0./s1
• InChIKey: WOLDQLKUFWXCGP-INZIHYEWSA-N
• XLogP: 5.69
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.06
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one?

The IUPAC name of 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one (CID 177216595) is 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one.

What is the SMILES notation for 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one?

The canonical SMILES for 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one is [CH2-][C@H]1CCC(=O)N1.[CH2-]c1ncc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)nc1OC.[Mn+2].

What is the InChIKey of 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one?

The InChIKey is WOLDQLKUFWXCGP-INZIHYEWSA-N. The full InChI is InChI=1S/C29H24ClF2N6O3.C5H8NO.Mn/c1-14-16(17-9-6-10-18(24(17)30)21-13-33-15(2)27(36-21)41-5)8-7-11-19(14)34-26-23-22(12-20(35-26)25(31)32)37(3)29(40)38(4)28(23)39;1-4-2-3-5(7)6-4;/h6-13,25H,2H2,1,3-5H3,(H,34,35);4H,1-3H2,(H,6,7);/q2*-1;+2/t;4-;/m.0./s1.

What are the key properties of 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one?

5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one has a molecular weight of 731.06 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(5-methanidyl-6-methoxypyrazin-2-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;manganese(2+);(5S)-5-methanidylpyrrolidin-2-one is sourced from PubChem (CID 177216595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).