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

C26H25F3N8O4 — CID 139269419

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C26H25F3N8O4/c1-13-8-16(10-30-21(13)26(27,28)29)18-6-5-7-19(32-18)33-23(38)15(3)37-12-31-22-20(37)24(39)36(25(40)35(22)4)11-17-9-14(2)41-34-17/h5-10,12,15,20,22H,11H2,1-4H3,(H,32,33,38)/t15-,20?,22?/m0/s1
InChIKeyZWIMBWJOEDAOFD-QGDMRXHLSA-N
MW570.53 g/mol
LogP3.23
Rot. Bonds6

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 139269419) has the molecular formula C26H25F3N8O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID139269419
Molecular FormulaC26H25F3N8O4
Molecular Weight570.53 g/mol
Exact Mass570.20
IUPAC Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C26H25F3N8O4/c1-13-8-16(10-30-21(13)26(27,28)29)18-6-5-7-19(32-18)33-23(38)15(3)37-12-31-22-20(37)24(39)36(25(40)35(22)4)11-17-9-14(2)41-34-17/h5-10,12,15,20,22H,11H2,1-4H3,(H,32,33,38)/t15-,20?,22?/m0/s1
InChIKeyZWIMBWJOEDAOFD-QGDMRXHLSA-N
XLogP3.23
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(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-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 139269419) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)c(C)c4)n3)N(C)C2=O)no1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is ZWIMBWJOEDAOFD-QGDMRXHLSA-N. The full InChI is InChI=1S/C26H25F3N8O4/c1-13-8-16(10-30-21(13)26(27,28)29)18-6-5-7-19(32-18)33-23(38)15(3)37-12-31-22-20(37)24(39)36(25(40)35(22)4)11-17-9-14(2)41-34-17/h5-10,12,15,20,22H,11H2,1-4H3,(H,32,33,38)/t15-,20?,22?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 570.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).