5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C29H41FN4O4S — CID 70803436

IUPAC5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1
InChIInChI=1S/C29H41FN4O4S/c1-17-7-9-18(10-8-17)26(35)34(22-15-23(29(2,3)4)39-24(22)27(36)37)19-11-13-20(14-12-19)38-28-31-16-21(30)25(32-28)33(5)6/h15-20H,7-14H2,1-6H3,(H,36,37)
InChIKeyBHRCHOSGNPVYPP-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.29
Rot. Bonds7

About 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 70803436) has the molecular formula C29H41FN4O4S and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID70803436
Molecular FormulaC29H41FN4O4S
Molecular Weight560.74 g/mol
Exact Mass560.28
IUPAC Name5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1
InChIInChI=1S/C29H41FN4O4S/c1-17-7-9-18(10-8-17)26(35)34(22-15-23(29(2,3)4)39-24(22)27(36)37)19-11-13-20(14-12-19)38-28-31-16-21(30)25(32-28)33(5)6/h15-20H,7-14H2,1-6H3,(H,36,37)
InChIKeyBHRCHOSGNPVYPP-UHFFFAOYSA-N
XLogP6.29
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 70803436) is 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncc(F)c(N(C)C)n3)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is BHRCHOSGNPVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O4S/c1-17-7-9-18(10-8-17)26(35)34(22-15-23(29(2,3)4)39-24(22)27(36)37)19-11-13-20(14-12-19)38-28-31-16-21(30)25(32-28)33(5)6/h15-20H,7-14H2,1-6H3,(H,36,37).
What are the key properties of 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 560.74 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).