1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

C55H47F9N12O5S3 — CID 91279664

IUPAC1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2S.C18H15F3N4O2S.C18H15F3N4OS/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2;1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15;1-8(26)15-13(22)12-14(9-2-4-10(5-3-9)18(19,20)21)24-17(23-11-6-7-11)25-16(12)27-15/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26);2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25);2-5,11H,6-7,22H2,1H3,(H,23,24,25)
InChIKeyUSYHRMIGCLFQAQ-UHFFFAOYSA-N
MW1223.24 g/mol
LogP13.92
Rot. Bonds13

About 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91279664) has the molecular formula C55H47F9N12O5S3 and a molecular weight of 1223.24 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID91279664
Molecular FormulaC55H47F9N12O5S3
Molecular Weight1223.24 g/mol
Exact Mass1222.28
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2S.C18H15F3N4O2S.C18H15F3N4OS/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2;1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15;1-8(26)15-13(22)12-14(9-2-4-10(5-3-9)18(19,20)21)24-17(23-11-6-7-11)25-16(12)27-15/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26);2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25);2-5,11H,6-7,22H2,1H3,(H,23,24,25)
InChIKeyUSYHRMIGCLFQAQ-UHFFFAOYSA-N
XLogP13.92
TPSA272.16 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.24
LogP ≤ 513.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

5-Amino-2-(cyclopropylamino)-4-(3-methoxy-4-(trifluoromethyl)phenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647059
1-[5-Amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647097
5-Amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647174
5-Amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 59647181
5-Amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647272
1-[5-Amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647282
1-[5-Amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647314
1-[5-Amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647324
5-Amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane
CID 143513379
5-Amino-4-[4-[difluoro(phosphanyl)methyl]-3-methoxyphenyl]-2-(pentan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513394
2-(Cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 147734503
4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]-1H-pyridin-2-one;1-[5-amino-4-(2-chloro-4-pyridinyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 157625457

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 91279664) is 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is USYHRMIGCLFQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S.C18H15F3N4O2S.C18H15F3N4OS/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2;1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15;1-8(26)15-13(22)12-14(9-2-4-10(5-3-9)18(19,20)21)24-17(23-11-6-7-11)25-16(12)27-15/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26);2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25);2-5,11H,6-7,22H2,1H3,(H,23,24,25).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 1223.24 g/mol, XLogP of 13.92, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91279664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).