4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H24FN5O3S — CID 123173146

IUPAC4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cnco2)sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12
InChIInChI=1S/C24H24FN5O3S/c1-14-20-22(30-18-8-7-15(25)9-19(18)33-16-5-3-2-4-6-16)28-12-29-24(20)34-21(14)23(31)27-11-17-10-26-13-32-17/h7-10,12-13,16H,2-6,11H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyCXCWAPPQGXOCSK-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.51
Rot. Bonds7

About 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 123173146) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID123173146
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cnco2)sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12
InChIInChI=1S/C24H24FN5O3S/c1-14-20-22(30-18-8-7-15(25)9-19(18)33-16-5-3-2-4-6-16)28-12-29-24(20)34-21(14)23(31)27-11-17-10-26-13-32-17/h7-10,12-13,16H,2-6,11H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyCXCWAPPQGXOCSK-UHFFFAOYSA-N
XLogP5.51
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 123173146) is 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cnco2)sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12.
What is the InChIKey of 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CXCWAPPQGXOCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-14-20-22(30-18-8-7-15(25)9-19(18)33-16-5-3-2-4-6-16)28-12-29-24(20)34-21(14)23(31)27-11-17-10-26-13-32-17/h7-10,12-13,16H,2-6,11H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 123173146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).