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

C25H22F3N9O4 — CID 118961075

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H22F3N9O4/c1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)41-34-19/h5-9,11,13H,10H2,1-4H3,(H,32,33,38)/t13-/m0/s1
InChIKeyPEHFNRMZSZUHCM-ZDUSSCGKSA-N
MW569.50 g/mol
LogP2.62
Rot. Bonds6

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 118961075) has the molecular formula C25H22F3N9O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID118961075
Molecular FormulaC25H22F3N9O4
Molecular Weight569.50 g/mol
Exact Mass569.17
IUPAC Name(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H22F3N9O4/c1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)41-34-19/h5-9,11,13H,10H2,1-4H3,(H,32,33,38)/t13-/m0/s1
InChIKeyPEHFNRMZSZUHCM-ZDUSSCGKSA-N
XLogP2.62
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 118961075) is (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is Cc1nc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is PEHFNRMZSZUHCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F3N9O4/c1-12-16(25(26,27)28)8-15(9-29-12)17-6-5-7-18(32-17)33-22(38)13(2)37-11-30-21-20(37)23(39)36(24(40)35(21)4)10-19-31-14(3)41-34-19/h5-9,11,13H,10H2,1-4H3,(H,32,33,38)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 569.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).