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

C26H25F3N8O5 — CID 139269411

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

IUPAC(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCOc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N8O5/c1-13-8-16(34-42-13)11-36-24(39)20-21(35(3)25(36)40)31-12-37(20)14(2)22(38)33-19-7-5-6-18(32-19)15-9-17(26(27,28)29)23(41-4)30-10-15/h5-10,12,14,20-21H,11H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1
InChIKeyGIDXLJFHELPOGR-YJPTXTSQSA-N
MW586.53 g/mol
LogP2.93
Rot. Bonds7

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

(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269411) has the molecular formula C26H25F3N8O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269411
Molecular FormulaC26H25F3N8O5
Molecular Weight586.53 g/mol
Exact Mass586.19
IUPAC Name(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCOc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)n2)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N8O5/c1-13-8-16(34-42-13)11-36-24(39)20-21(35(3)25(36)40)31-12-37(20)14(2)22(38)33-19-7-5-6-18(32-19)15-9-17(26(27,28)29)23(41-4)30-10-15/h5-10,12,14,20-21H,11H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1
InChIKeyGIDXLJFHELPOGR-YJPTXTSQSA-N
XLogP2.93
TPSA146.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269411) is (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is COc1ncc(-c2cccc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(Cc3cc(C)on3)C(=O)N4C)n2)cc1C(F)(F)F.
What is the InChIKey of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is GIDXLJFHELPOGR-YJPTXTSQSA-N. The full InChI is InChI=1S/C26H25F3N8O5/c1-13-8-16(34-42-13)11-36-24(39)20-21(35(3)25(36)40)31-12-37(20)14(2)22(38)33-19-7-5-6-18(32-19)15-9-17(26(27,28)29)23(41-4)30-10-15/h5-10,12,14,20-21H,11H2,1-4H3,(H,32,33,38)/t14-,20?,21?/m0/s1.
What are the key properties of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 586.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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