N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide

C21H23F3N10O2 — CID 123540372

About N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide

N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide (PubChem CID 123540372) has the molecular formula C21H23F3N10O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide
• PubChem CID: 123540372
• Molecular Formula: C21H23F3N10O2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.20
• IUPAC Name: N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide
• SMILES: CNC(=O)c1c(NC)ncn1CC(=O)Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1
• InChI: InChI=1S/C21H23F3N10O2/c1-25-18-16(19(36)26-2)34(11-30-18)10-15(35)31-14-3-5-27-17(32-14)12-7-28-20(29-8-12)33-6-4-13(9-33)21(22,23)24/h3,5,7-8,11,13,25H,4,6,9-10H2,1-2H3,(H,26,36)(H,27,31,32,35)
• InChIKey: WHHDGYRELZGLDA-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 142.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide?

The IUPAC name of N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide (CID 123540372) is N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide.

What is the SMILES notation for N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide?

The canonical SMILES for N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide is CNC(=O)c1c(NC)ncn1CC(=O)Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.

What is the InChIKey of N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide?

The InChIKey is WHHDGYRELZGLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N10O2/c1-25-18-16(19(36)26-2)34(11-30-18)10-15(35)31-14-3-5-27-17(32-14)12-7-28-20(29-8-12)33-6-4-13(9-33)21(22,23)24/h3,5,7-8,11,13,25H,4,6,9-10H2,1-2H3,(H,26,36)(H,27,31,32,35).

What are the key properties of N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide?

N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 123540372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).