3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C31H41FN4O4S — CID 50907837

IUPAC3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1
InChIInChI=1S/C31H41FN4O4S/c1-19-7-9-20(10-8-19)28(37)36(25-17-23(15-16-31(2,3)4)41-26(25)29(38)39)21-11-13-22(14-12-21)40-30-33-18-24(32)27(34-30)35(5)6/h17-22H,7-14H2,1-6H3,(H,38,39)
InChIKeyNAGZLBGDZMVTQD-UHFFFAOYSA-N
MW584.76 g/mol
LogP6.39
Rot. Bonds7

About 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 50907837) has the molecular formula C31H41FN4O4S and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID50907837
Molecular FormulaC31H41FN4O4S
Molecular Weight584.76 g/mol
Exact Mass584.28
IUPAC Name3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1
InChIInChI=1S/C31H41FN4O4S/c1-19-7-9-20(10-8-19)28(37)36(25-17-23(15-16-31(2,3)4)41-26(25)29(38)39)21-11-13-22(14-12-21)40-30-33-18-24(32)27(34-30)35(5)6/h17-22H,7-14H2,1-6H3,(H,38,39)
InChIKeyNAGZLBGDZMVTQD-UHFFFAOYSA-N
XLogP6.39
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 50907837) is 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1.
What is the InChIKey of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is NAGZLBGDZMVTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O4S/c1-19-7-9-20(10-8-19)28(37)36(25-17-23(15-16-31(2,3)4)41-26(25)29(38)39)21-11-13-22(14-12-21)40-30-33-18-24(32)27(34-30)35(5)6/h17-22H,7-14H2,1-6H3,(H,38,39).
What are the key properties of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 584.76 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 50907837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).