2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

C24H21F3N10O4 — CID 118961103

IUPAC2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
SMILESCc1nc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H21F3N10O4/c1-11-15(24(25,26)27)7-14(8-29-11)19-28-6-5-16(32-19)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)41-34-17/h5-8,10,12H,9H2,1-4H3,(H,28,32,33,38)
InChIKeyAVISJIJTLXTWET-UHFFFAOYSA-N
MW570.49 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide

2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (PubChem CID 118961103) has the molecular formula C24H21F3N10O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
PubChem CID118961103
Molecular FormulaC24H21F3N10O4
Molecular Weight570.49 g/mol
Exact Mass570.17
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
SMILESCc1nc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H21F3N10O4/c1-11-15(24(25,26)27)7-14(8-29-11)19-28-6-5-16(32-19)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)41-34-17/h5-8,10,12H,9H2,1-4H3,(H,28,32,33,38)
InChIKeyAVISJIJTLXTWET-UHFFFAOYSA-N
XLogP2.02
TPSA168.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (CID 118961103) is 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is Cc1nc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The InChIKey is AVISJIJTLXTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N10O4/c1-11-15(24(25,26)27)7-14(8-29-11)19-28-6-5-16(32-19)33-21(38)12(2)37-10-30-20-18(37)22(39)36(23(40)35(20)4)9-17-31-13(3)41-34-17/h5-8,10,12H,9H2,1-4H3,(H,28,32,33,38).
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide has a molecular weight of 570.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 118961103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).