5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H33N7O3S — CID 143344545

IUPAC5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12
InChIInChI=1S/C28H33N7O3S/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38)/b8-7+,19-11+,20-10+,25-13-
InChIKeyXUWGUVUTEOZSHN-GMJJSGHASA-N
MW547.69 g/mol
LogP4.12
Rot. Bonds14

About 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143344545) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143344545
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12
InChIInChI=1S/C28H33N7O3S/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38)/b8-7+,19-11+,20-10+,25-13-
InChIKeyXUWGUVUTEOZSHN-GMJJSGHASA-N
XLogP4.12
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid
CID 143346555
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;methanol
CID 143344544
(3E,8E)-7-[[5-[[(2E,4Z)-4-chloro-2-ethyl-5-fluorohexa-2,4-dienyl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-8-methyldeca-3,8-dienoic acid;ethane
CID 143346554
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 72899754
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 97137595
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 97137596

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143344545) is 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C/C=C(\C)C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NC(C)/C(=C/C=C/C#N)SC)nc2ncnn12.
What is the InChIKey of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XUWGUVUTEOZSHN-GMJJSGHASA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-6-10-20(3)22(12-9-11-19(2)14-16-36)33-27(38)24-17-23(34-28-30-18-31-35(24)28)26(37)32-21(4)25(39-5)13-7-8-15-29/h6-8,10-11,13,16-18,21-22H,1,9,12,14H2,2-5H3,(H,32,37)(H,33,38)/b8-7+,19-11+,20-10+,25-13-.
What are the key properties of 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 547.69 g/mol, XLogP of 4.12, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3Z,5E)-6-cyano-3-methylsulfanylhexa-3,5-dien-2-yl]-7-N-[(3E,8E)-4,9-dimethyl-11-oxoundeca-1,3,8-trien-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143344545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).