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

C26H24F3N7O4 — CID 139269315

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)cc4)n3)N(C)C2=O)no1
InChIInChI=1S/C26H24F3N7O4/c1-14-11-18(33-40-14)12-35-24(38)21-22(34(3)25(35)39)30-13-36(21)15(2)23(37)32-20-6-4-5-19(31-20)16-7-9-17(10-8-16)26(27,28)29/h4-11,13,15,21-22H,12H2,1-3H3,(H,31,32,37)/t15-,21?,22?/m0/s1
InChIKeyWKQKVFKCZHOXPG-NYMDZQDESA-N
MW555.52 g/mol
LogP3.52
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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide (PubChem CID 139269315) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
PubChem CID139269315
Molecular FormulaC26H24F3N7O4
Molecular Weight555.52 g/mol
Exact Mass555.18
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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)cc4)n3)N(C)C2=O)no1
InChIInChI=1S/C26H24F3N7O4/c1-14-11-18(33-40-14)12-35-24(38)21-22(34(3)25(35)39)30-13-36(21)15(2)23(37)32-20-6-4-5-19(31-20)16-7-9-17(10-8-16)26(27,28)29/h4-11,13,15,21-22H,12H2,1-3H3,(H,31,32,37)/t15-,21?,22?/m0/s1
InChIKeyWKQKVFKCZHOXPG-NYMDZQDESA-N
XLogP3.52
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide (CID 139269315) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide?
The InChIKey is WKQKVFKCZHOXPG-NYMDZQDESA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-14-11-18(33-40-14)12-35-24(38)21-22(34(3)25(35)39)30-13-36(21)15(2)23(37)32-20-6-4-5-19(31-20)16-7-9-17(10-8-16)26(27,28)29/h4-11,13,15,21-22H,12H2,1-3H3,(H,31,32,37)/t15-,21?,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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide has a molecular weight of 555.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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