5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

C33H29Cl2F3N8O4 — CID 177216168

About 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177216168) has the molecular formula C33H29Cl2F3N8O4 and a molecular weight of 729.55 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177216168
• Molecular Formula: C33H29Cl2F3N8O4
• Molecular Weight: 729.55 g/mol
• Exact Mass: 728.16
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C33H29Cl2F3N8O4/c1-45-23-12-24(33(36,37)38)44-29(26(23)31(48)46(2)32(45)49)42-20-9-5-7-18(28(20)35)17-6-4-8-19(27(17)34)21-15-40-22(30(43-21)50-3)14-39-13-16-10-11-25(47)41-16/h4-9,12,15-16,39H,10-11,13-14H2,1-3H3,(H,41,47)(H,42,44)
• InChIKey: HRIZPBVKMARNPB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (CID 177216168) is 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is HRIZPBVKMARNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2F3N8O4/c1-45-23-12-24(33(36,37)38)44-29(26(23)31(48)46(2)32(45)49)42-20-9-5-7-18(28(20)35)17-6-4-8-19(27(17)34)21-15-40-22(30(43-21)50-3)14-39-13-16-10-11-25(47)41-16/h4-9,12,15-16,39H,10-11,13-14H2,1-3H3,(H,41,47)(H,42,44).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 729.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).