N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide

C23H28N8O3 — CID 138659589

IUPACN-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide
SMILESCCN(CCN(C)Cc1cnc2c(n1)c1ncnn1c(=O)n2Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H28N8O3/c1-5-29(16(2)32)11-10-28(3)14-18-12-24-21-20(27-18)22-25-15-26-31(22)23(33)30(21)13-17-6-8-19(34-4)9-7-17/h6-9,12,15H,5,10-11,13-14H2,1-4H3
InChIKeyBJDILQQUZMMJOO-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.19
Rot. Bonds9

About N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide

N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide (PubChem CID 138659589) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide
PubChem CID138659589
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC NameN-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide
SMILESCCN(CCN(C)Cc1cnc2c(n1)c1ncnn1c(=O)n2Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H28N8O3/c1-5-29(16(2)32)11-10-28(3)14-18-12-24-21-20(27-18)22-25-15-26-31(22)23(33)30(21)13-17-6-8-19(34-4)9-7-17/h6-9,12,15H,5,10-11,13-14H2,1-4H3
InChIKeyBJDILQQUZMMJOO-UHFFFAOYSA-N
XLogP1.19
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115683
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069
11-(aminomethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 138659664
[2,2,2-trifluoro-1-[8-[(4-methoxyphenyl)methyl]-7-oxo-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]ethyl] methanesulfonate
CID 118115349
11-(1,3-dihydroisoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157422017
12-[(2,5-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706258
12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115833
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 161128565
11-[[(2,2-dimethyloxan-4-yl)-ethylamino]methyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692758
11-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157053027
N,N-diethyl-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576409

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide?
The IUPAC name of N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide (CID 138659589) is N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide.
What is the SMILES notation for N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide?
The canonical SMILES for N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide is CCN(CCN(C)Cc1cnc2c(n1)c1ncnn1c(=O)n2Cc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide?
The InChIKey is BJDILQQUZMMJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-5-29(16(2)32)11-10-28(3)14-18-12-24-21-20(27-18)22-25-15-26-31(22)23(33)30(21)13-17-6-8-19(34-4)9-7-17/h6-9,12,15H,5,10-11,13-14H2,1-4H3.
What are the key properties of N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide?
N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide has a molecular weight of 464.53 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[1,5-c]pteridin-9-yl]methyl-methylamino]ethyl]acetamide is sourced from PubChem (CID 138659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).