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

C24H23F3N10O4 — CID 139269436

IUPAC(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)n1
InChIInChI=1S/C24H23F3N10O4/c1-11-7-14(8-29-18(11)24(25,26)27)19-28-6-5-15(32-19)33-21(38)12(2)37-10-30-20-17(37)22(39)36(23(40)35(20)4)9-16-31-13(3)34-41-16/h5-8,10,12,17,20H,9H2,1-4H3,(H,28,32,33,38)/t12-,17?,20?/m0/s1
InChIKeyGJXBMCULEJVJSD-FXWLBKQDSA-N
MW572.51 g/mol
LogP2.02
Rot. Bonds6

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

(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (PubChem CID 139269436) has the molecular formula C24H23F3N10O4 and a molecular weight of 572.51 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
PubChem CID139269436
Molecular FormulaC24H23F3N10O4
Molecular Weight572.51 g/mol
Exact Mass572.19
IUPAC Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)n1
InChIInChI=1S/C24H23F3N10O4/c1-11-7-14(8-29-18(11)24(25,26)27)19-28-6-5-15(32-19)33-21(38)12(2)37-10-30-20-17(37)22(39)36(23(40)35(20)4)9-16-31-13(3)34-41-16/h5-8,10,12,17,20H,9H2,1-4H3,(H,28,32,33,38)/t12-,17?,20?/m0/s1
InChIKeyGJXBMCULEJVJSD-FXWLBKQDSA-N
XLogP2.02
TPSA162.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide (CID 139269436) is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is Cc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)n1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The InChIKey is GJXBMCULEJVJSD-FXWLBKQDSA-N. The full InChI is InChI=1S/C24H23F3N10O4/c1-11-7-14(8-29-18(11)24(25,26)27)19-28-6-5-15(32-19)33-21(38)12(2)37-10-30-20-17(37)22(39)36(23(40)35(20)4)9-16-31-13(3)34-41-16/h5-8,10,12,17,20H,9H2,1-4H3,(H,28,32,33,38)/t12-,17?,20?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide has a molecular weight of 572.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 139269436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).