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

C25H26F3N7O5 — CID 139269414

IUPAC(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(OC)c(C(F)(F)F)c3)n2)N(C)C1=O
InChIInChI=1S/C25H26F3N7O5/c1-5-15(36)11-34-23(38)19-20(33(3)24(34)39)30-12-35(19)13(2)21(37)32-18-8-6-7-17(31-18)14-9-16(25(26,27)28)22(40-4)29-10-14/h6-10,12-13,19-20H,5,11H2,1-4H3,(H,31,32,37)/t13-,19?,20?/m0/s1
InChIKeySUQAOYAFAZLLRY-LJLKPOLSSA-N
MW561.52 g/mol
LogP2.41
Rot. Bonds8

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

(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269414) has the molecular formula C25H26F3N7O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269414
Molecular FormulaC25H26F3N7O5
Molecular Weight561.52 g/mol
Exact Mass561.19
IUPAC Name(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(OC)c(C(F)(F)F)c3)n2)N(C)C1=O
InChIInChI=1S/C25H26F3N7O5/c1-5-15(36)11-34-23(38)19-20(33(3)24(34)39)30-12-35(19)13(2)21(37)32-18-8-6-7-17(31-18)14-9-16(25(26,27)28)22(40-4)29-10-14/h6-10,12-13,19-20H,5,11H2,1-4H3,(H,31,32,37)/t13-,19?,20?/m0/s1
InChIKeySUQAOYAFAZLLRY-LJLKPOLSSA-N
XLogP2.41
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-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-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269414) is (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-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-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(OC)c(C(F)(F)F)c3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is SUQAOYAFAZLLRY-LJLKPOLSSA-N. The full InChI is InChI=1S/C25H26F3N7O5/c1-5-15(36)11-34-23(38)19-20(33(3)24(34)39)30-12-35(19)13(2)21(37)32-18-8-6-7-17(31-18)14-9-16(25(26,27)28)22(40-4)29-10-14/h6-10,12-13,19-20H,5,11H2,1-4H3,(H,31,32,37)/t13-,19?,20?/m0/s1.
What are the key properties of (2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 561.52 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).