4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C20H22FN5O4S2 — CID 58413027

IUPAC4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCN(S(C)(=O)=O)C3)c2c1C
InChIInChI=1S/C20H22FN5O4S2/c1-11-16-18(23-10-24-20(16)31-17(11)19(27)22-2)25-14-5-4-12(21)8-15(14)30-13-6-7-26(9-13)32(3,28)29/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyXTJVBCINGYWYEY-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.65
Rot. Bonds6

About 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413027) has the molecular formula C20H22FN5O4S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413027
Molecular FormulaC20H22FN5O4S2
Molecular Weight479.56 g/mol
Exact Mass479.11
IUPAC Name4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCN(S(C)(=O)=O)C3)c2c1C
InChIInChI=1S/C20H22FN5O4S2/c1-11-16-18(23-10-24-20(16)31-17(11)19(27)22-2)25-14-5-4-12(21)8-15(14)30-13-6-7-26(9-13)32(3,28)29/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyXTJVBCINGYWYEY-UHFFFAOYSA-N
XLogP2.65
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413027) is 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCN(S(C)(=O)=O)C3)c2c1C.
What is the InChIKey of 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XTJVBCINGYWYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S2/c1-11-16-18(23-10-24-20(16)31-17(11)19(27)22-2)25-14-5-4-12(21)8-15(14)30-13-6-7-26(9-13)32(3,28)29/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(1-methylsulfonylpyrrolidin-3-yl)oxyanilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).