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

C22H19F3N10O4 — CID 162679707

IUPAC2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCc1noc(CN2C(=O)NC3N=CN(C(C)C(=O)Nc4cccc(-c5cnc(C(F)(F)F)nc5)n4)C3C2=O)n1
InChIInChI=1S/C22H19F3N10O4/c1-10(18(36)31-14-5-3-4-13(30-14)12-6-26-20(27-7-12)22(23,24)25)35-9-28-17-16(35)19(37)34(21(38)32-17)8-15-29-11(2)33-39-15/h3-7,9-10,16-17H,8H2,1-2H3,(H,32,38)(H,30,31,36)
InChIKeyCACQNSVTZJAKBK-UHFFFAOYSA-N
MW544.45 g/mol
LogP1.37
Rot. Bonds6

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

2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 162679707) has the molecular formula C22H19F3N10O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID162679707
Molecular FormulaC22H19F3N10O4
Molecular Weight544.45 g/mol
Exact Mass544.15
IUPAC Name2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCc1noc(CN2C(=O)NC3N=CN(C(C)C(=O)Nc4cccc(-c5cnc(C(F)(F)F)nc5)n4)C3C2=O)n1
InChIInChI=1S/C22H19F3N10O4/c1-10(18(36)31-14-5-3-4-13(30-14)12-6-26-20(27-7-12)22(23,24)25)35-9-28-17-16(35)19(37)34(21(38)32-17)8-15-29-11(2)33-39-15/h3-7,9-10,16-17H,8H2,1-2H3,(H,32,38)(H,30,31,36)
InChIKeyCACQNSVTZJAKBK-UHFFFAOYSA-N
XLogP1.37
TPSA171.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 162679707) is 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is Cc1noc(CN2C(=O)NC3N=CN(C(C)C(=O)Nc4cccc(-c5cnc(C(F)(F)F)nc5)n4)C3C2=O)n1.
What is the InChIKey of 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is CACQNSVTZJAKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N10O4/c1-10(18(36)31-14-5-3-4-13(30-14)12-6-26-20(27-7-12)22(23,24)25)35-9-28-17-16(35)19(37)34(21(38)32-17)8-15-29-11(2)33-39-15/h3-7,9-10,16-17H,8H2,1-2H3,(H,32,38)(H,30,31,36).
What are the key properties of 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 544.45 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydro-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 162679707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).