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

C20H23FN4O3S — CID 131980463

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(27)22-7-4-8-26)29-20(16)24-10-23-18/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyWBEOOLSWDTUXMT-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.78
Rot. Bonds8

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

4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 131980463) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID131980463
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(27)22-7-4-8-26)29-20(16)24-10-23-18/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyWBEOOLSWDTUXMT-UHFFFAOYSA-N
XLogP3.78
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 131980463) is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WBEOOLSWDTUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-11(2)28-15-9-13(21)5-6-14(15)25-18-16-12(3)17(19(27)22-7-4-8-26)29-20(16)24-10-23-18/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 131980463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).