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

C25H24F2N10O4 — CID 130464530

IUPAC(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C25H24F2N10O4/c1-12-8-15(9-29-19(12)25(4,26)27)20-28-7-6-16(32-20)33-22(38)13(2)37-11-30-21-18(37)23(39)36(24(40)35(21)5)10-17-31-14(3)34-41-17/h6-9,11,13H,10H2,1-5H3,(H,28,32,33,38)/t13-/m0/s1
InChIKeyWOEKERFVUGXERM-ZDUSSCGKSA-N
MW566.53 g/mol
LogP2.11
Rot. Bonds7

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

(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 130464530) has the molecular formula C25H24F2N10O4 and a molecular weight of 566.53 g/mol. Its IUPAC name is (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID130464530
Molecular FormulaC25H24F2N10O4
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC Name(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C25H24F2N10O4/c1-12-8-15(9-29-19(12)25(4,26)27)20-28-7-6-16(32-20)33-22(38)13(2)37-11-30-21-18(37)23(39)36(24(40)35(21)5)10-17-31-14(3)34-41-17/h6-9,11,13H,10H2,1-5H3,(H,28,32,33,38)/t13-/m0/s1
InChIKeyWOEKERFVUGXERM-ZDUSSCGKSA-N
XLogP2.11
TPSA168.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

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
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 118961301
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 130464446
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 146223365
(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961201
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 118961256
N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
CID 130464513
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609354
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126614774
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118476092
(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
CID 130464476
2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane
CID 157112315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 130464530) is (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.
What is the InChIKey of (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is WOEKERFVUGXERM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H24F2N10O4/c1-12-8-15(9-29-19(12)25(4,26)27)20-28-7-6-16(32-20)33-22(38)13(2)37-11-30-21-18(37)23(39)36(24(40)35(21)5)10-17-31-14(3)34-41-17/h6-9,11,13H,10H2,1-5H3,(H,28,32,33,38)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 566.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 130464530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).