4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C19H20FN5O2S — CID 58421738

IUPAC4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H]3N)c12
InChIInChI=1S/C19H20FN5O2S/c1-9-15-18(23-8-24-19(15)28-16(9)17(22)26)25-12-6-5-10(20)7-14(12)27-13-4-2-3-11(13)21/h5-8,11,13H,2-4,21H2,1H3,(H2,22,26)(H,23,24,25)/t11-,13-/m0/s1
InChIKeyZDEZVIAWUBWHPR-AAEUAGOBSA-N
MW401.47 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58421738) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58421738
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H]3N)c12
InChIInChI=1S/C19H20FN5O2S/c1-9-15-18(23-8-24-19(15)28-16(9)17(22)26)25-12-6-5-10(20)7-14(12)27-13-4-2-3-11(13)21/h5-8,11,13H,2-4,21H2,1H3,(H2,22,26)(H,23,24,25)/t11-,13-/m0/s1
InChIKeyZDEZVIAWUBWHPR-AAEUAGOBSA-N
XLogP3.24
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58421738) is 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H]3N)c12.
What is the InChIKey of 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZDEZVIAWUBWHPR-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-9-15-18(23-8-24-19(15)28-16(9)17(22)26)25-12-6-5-10(20)7-14(12)27-13-4-2-3-11(13)21/h5-8,11,13H,2-4,21H2,1H3,(H2,22,26)(H,23,24,25)/t11-,13-/m0/s1.
What are the key properties of 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58421738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).