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

C20H22FN3O4S — CID 131980455

IUPAC3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C20H22FN3O4S/c1-11(2)28-15-9-13(21)5-6-14(15)24-18-16-12(3)17(20(26)27-8-4-7-25)29-19(16)23-10-22-18/h5-6,9-11,25H,4,7-8H2,1-3H3,(H,22,23,24)
InChIKeyKHLXKEPWROXOFT-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.21
Rot. Bonds8

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

3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 131980455) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID131980455
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C20H22FN3O4S/c1-11(2)28-15-9-13(21)5-6-14(15)24-18-16-12(3)17(20(26)27-8-4-7-25)29-19(16)23-10-22-18/h5-6,9-11,25H,4,7-8H2,1-3H3,(H,22,23,24)
InChIKeyKHLXKEPWROXOFT-UHFFFAOYSA-N
XLogP4.21
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 131980455) is 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KHLXKEPWROXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-11(2)28-15-9-13(21)5-6-14(15)24-18-16-12(3)17(20(26)27-8-4-7-25)29-19(16)23-10-22-18/h5-6,9-11,25H,4,7-8H2,1-3H3,(H,22,23,24).
What are the key properties of 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 131980455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).