2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C27H29FN8O5S — CID 137496019

IUPAC2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(F)cc1/C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)=N\OCC#N
InChIInChI=1S/C27H29FN8O5S/c1-15(2)32-25(38)27(4,5)35-22(37)21-16(3)23(36-30-10-11-31-36)42-24(21)34(26(35)39)14-19(33-41-12-9-29)18-13-17(28)7-8-20(18)40-6/h7-8,10-11,13,15H,12,14H2,1-6H3,(H,32,38)/b33-19-
InChIKeyDUEGBPDCEBCSEW-APTWKGOFSA-N
MW596.65 g/mol
LogP2.47
Rot. Bonds10

About 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 137496019) has the molecular formula C27H29FN8O5S and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID137496019
Molecular FormulaC27H29FN8O5S
Molecular Weight596.65 g/mol
Exact Mass596.20
IUPAC Name2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(F)cc1/C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)=N\OCC#N
InChIInChI=1S/C27H29FN8O5S/c1-15(2)32-25(38)27(4,5)35-22(37)21-16(3)23(36-30-10-11-31-36)42-24(21)34(26(35)39)14-19(33-41-12-9-29)18-13-17(28)7-8-20(18)40-6/h7-8,10-11,13,15H,12,14H2,1-6H3,(H,32,38)/b33-19-
InChIKeyDUEGBPDCEBCSEW-APTWKGOFSA-N
XLogP2.47
TPSA158.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 137496179
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid
CID 145319685
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;molecular hydrogen;propan-2-ol
CID 145319664
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;prop-2-en-1-ol;hydroiodide
CID 145319880
2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129176826
2-[1-[2-[2-(3-cyanopropyl)-5-fluorophenyl]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129176634
butane-1,3-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145319951
2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 154955447
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]-2-methylpropanoic acid
CID 129177244
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165651
3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
CID 139367787
2-[1-[2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxy-2-methylpropanenitrile
CID 145319837

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 137496019) is 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1/C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)=N\OCC#N.
What is the InChIKey of 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is DUEGBPDCEBCSEW-APTWKGOFSA-N. The full InChI is InChI=1S/C27H29FN8O5S/c1-15(2)32-25(38)27(4,5)35-22(37)21-16(3)23(36-30-10-11-31-36)42-24(21)34(26(35)39)14-19(33-41-12-9-29)18-13-17(28)7-8-20(18)40-6/h7-8,10-11,13,15H,12,14H2,1-6H3,(H,32,38)/b33-19-.
What are the key properties of 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 596.65 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2E)-2-(cyanomethoxyimino)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 137496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).