2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C25H24FN3O3S — CID 138580806

IUPAC2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C25H24FN3O3S/c1-15(2)32-20-13-18(26)9-10-19(20)29-23-21-16(3)22(33-24(21)28-14-27-23)25(30)31-12-11-17-7-5-4-6-8-17/h4-10,13-15H,11-12H2,1-3H3,(H,27,28,29)
InChIKeyQSKSDSADJVMUON-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.07
Rot. Bonds8

About 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 138580806) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID138580806
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C25H24FN3O3S/c1-15(2)32-20-13-18(26)9-10-19(20)29-23-21-16(3)22(33-24(21)28-14-27-23)25(30)31-12-11-17-7-5-4-6-8-17/h4-10,13-15H,11-12H2,1-3H3,(H,27,28,29)
InChIKeyQSKSDSADJVMUON-UHFFFAOYSA-N
XLogP6.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 138580806) is 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QSKSDSADJVMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-15(2)32-20-13-18(26)9-10-19(20)29-23-21-16(3)22(33-24(21)28-14-27-23)25(30)31-12-11-17-7-5-4-6-8-17/h4-10,13-15H,11-12H2,1-3H3,(H,27,28,29).
What are the key properties of 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 138580806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).