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

C24H29FN4O4S — CID 88984960

IUPAC3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCN(C)c1nc(OC2CCC(N(C=O)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)ncc1F
InChIInChI=1S/C24H29FN4O4S/c1-24(2,3)11-10-17-12-19(20(34-17)22(31)32)29(14-30)15-6-8-16(9-7-15)33-23-26-13-18(25)21(27-23)28(4)5/h12-16H,6-9H2,1-5H3,(H,31,32)
InChIKeyUYBCFWJNELFCKV-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.19
Rot. Bonds7

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

3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 88984960) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID88984960
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC Name3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCN(C)c1nc(OC2CCC(N(C=O)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)ncc1F
InChIInChI=1S/C24H29FN4O4S/c1-24(2,3)11-10-17-12-19(20(34-17)22(31)32)29(14-30)15-6-8-16(9-7-15)33-23-26-13-18(25)21(27-23)28(4)5/h12-16H,6-9H2,1-5H3,(H,31,32)
InChIKeyUYBCFWJNELFCKV-UHFFFAOYSA-N
XLogP4.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 88984960) is 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-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]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CN(C)c1nc(OC2CCC(N(C=O)c3cc(C#CC(C)(C)C)sc3C(=O)O)CC2)ncc1F.
What is the InChIKey of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is UYBCFWJNELFCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c1-24(2,3)11-10-17-12-19(20(34-17)22(31)32)29(14-30)15-6-8-16(9-7-15)33-23-26-13-18(25)21(27-23)28(4)5/h12-16H,6-9H2,1-5H3,(H,31,32).
What are the key properties of 3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 4.19, 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]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 88984960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).