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

C43H36F3N21O8 — CID 160680260

IUPAC(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESCc1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4[nH]c(=O)n(Cc5nc(C)no5)c(=O)c43)n2)cn1.Cc1noc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4cncc(-c5cnc(C(F)(F)F)nc5)n4)c3c2=O)n1
InChIInChI=1S/C22H20N10O4.C21H16F3N11O4/c1-11(20(33)28-16-6-4-5-15(27-16)14-7-23-12(2)24-8-14)32-10-25-19-18(32)21(34)31(22(35)29-19)9-17-26-13(3)30-36-17;1-9(17(36)31-13-6-25-5-12(30-13)11-3-26-19(27-4-11)21(22,23)24)35-8-28-16-15(35)18(37)34(20(38)32-16)7-14-29-10(2)33-39-14/h4-8,10-11H,9H2,1-3H3,(H,29,35)(H,27,28,33);3-6,8-9H,7H2,1-2H3,(H,32,38)(H,30,31,36)/t11-;9-/m00/s1
InChIKeyROAWSZRWVWNFTQ-UIAFZIJMSA-N
MW1031.89 g/mol
LogP2.08
Rot. Bonds12

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

(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 160680260) has the molecular formula C43H36F3N21O8 and a molecular weight of 1031.89 g/mol. Its IUPAC name is (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
PubChem CID160680260
Molecular FormulaC43H36F3N21O8
Molecular Weight1031.89 g/mol
Exact Mass1031.30
IUPAC Name(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESCc1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4[nH]c(=O)n(Cc5nc(C)no5)c(=O)c43)n2)cn1.Cc1noc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4cncc(-c5cnc(C(F)(F)F)nc5)n4)c3c2=O)n1
InChIInChI=1S/C22H20N10O4.C21H16F3N11O4/c1-11(20(33)28-16-6-4-5-15(27-16)14-7-23-12(2)24-8-14)32-10-25-19-18(32)21(34)31(22(35)29-19)9-17-26-13(3)30-36-17;1-9(17(36)31-13-6-25-5-12(30-13)11-3-26-19(27-4-11)21(22,23)24)35-8-28-16-15(35)18(37)34(20(38)32-16)7-14-29-10(2)33-39-14/h4-8,10-11H,9H2,1-3H3,(H,29,35)(H,27,28,33);3-6,8-9H,7H2,1-2H3,(H,32,38)(H,30,31,36)/t11-;9-/m00/s1
InChIKeyROAWSZRWVWNFTQ-UIAFZIJMSA-N
XLogP2.08
TPSA371.63 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.89
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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

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Related Compounds

Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 139269395
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 139269422
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 139269423
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 139269455
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
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961432
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]purine-2,6-dione
CID 134220519
(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
CID 139269452
6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyrazine-5,7-dione;6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyridine-5,7-dione;3-(4-fluoro-3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
CID 167676231
(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 118961431
(S)-2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-((S)-2-(trifluoromethyl)pyrrolidin-1-yl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 86727122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 160680260) is (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is Cc1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4[nH]c(=O)n(Cc5nc(C)no5)c(=O)c43)n2)cn1.Cc1noc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4cncc(-c5cnc(C(F)(F)F)nc5)n4)c3c2=O)n1.
What is the InChIKey of (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The InChIKey is ROAWSZRWVWNFTQ-UIAFZIJMSA-N. The full InChI is InChI=1S/C22H20N10O4.C21H16F3N11O4/c1-11(20(33)28-16-6-4-5-15(27-16)14-7-23-12(2)24-8-14)32-10-25-19-18(32)21(34)31(22(35)29-19)9-17-26-13(3)30-36-17;1-9(17(36)31-13-6-25-5-12(30-13)11-3-26-19(27-4-11)21(22,23)24)35-8-28-16-15(35)18(37)34(20(38)32-16)7-14-29-10(2)33-39-14/h4-8,10-11H,9H2,1-3H3,(H,29,35)(H,27,28,33);3-6,8-9H,7H2,1-2H3,(H,32,38)(H,30,31,36)/t11-;9-/m00/s1.
What are the key properties of (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?
(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 1031.89 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-(2-methylpyrimidin-5-yl)-2-pyridinyl]propanamide;(2S)-2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 160680260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).