1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate

C91H90Cl2N20O11S5 — CID 91615059

IUPAC1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate
SMILESCC(=O)c1sc2nc(NC(C)CO)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N.COC(=O)c1ccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)cc1.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C
InChIInChI=1S/C19H18N4O3S.C19H20N4O2S.2C18H18N4O2S.C17H16Cl2N4O2S/c1-9(24)16-14(20)13-15(10-3-5-11(6-4-10)18(25)26-2)22-19(21-12-7-8-12)23-17(13)27-16;1-9-4-5-11(8-13(9)25-3)16-14-15(20)17(10(2)24)26-18(14)23-19(22-16)21-12-6-7-12;1-8-3-4-10(7-12(8)24)15-13-14(19)16(9(2)23)25-17(13)22-18(21-15)20-11-5-6-11;1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16;1-7(6-24)21-17-22-14(9-3-4-10(18)11(19)5-9)12-13(20)15(8(2)25)26-16(12)23-17/h3-6,12H,7-8,20H2,1-2H3,(H,21,22,23);4-5,8,12H,6-7,20H2,1-3H3,(H,21,22,23);3-4,7,11,24H,5-6,19H2,1-2H3,(H,20,21,22);2-5,12,23H,6-8,19H2,1H3,(H,20,21,22);3-5,7,24H,6,20H2,1-2H3,(H,21,22,23)
InChIKeyZPRXVNZNWUBHDI-UHFFFAOYSA-N
MW1871.09 g/mol
LogP18.72
Rot. Bonds24

About 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate

1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate (PubChem CID 91615059) has the molecular formula C91H90Cl2N20O11S5 and a molecular weight of 1871.09 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate
PubChem CID91615059
Molecular FormulaC91H90Cl2N20O11S5
Molecular Weight1871.09 g/mol
Exact Mass1868.51
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate
SMILESCC(=O)c1sc2nc(NC(C)CO)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N.COC(=O)c1ccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)cc1.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C
InChIInChI=1S/C19H18N4O3S.C19H20N4O2S.2C18H18N4O2S.C17H16Cl2N4O2S/c1-9(24)16-14(20)13-15(10-3-5-11(6-4-10)18(25)26-2)22-19(21-12-7-8-12)23-17(13)27-16;1-9-4-5-11(8-13(9)25-3)16-14-15(20)17(10(2)24)26-18(14)23-19(22-16)21-12-6-7-12;1-8-3-4-10(7-12(8)24)15-13-14(19)16(9(2)23)25-17(13)22-18(21-15)20-11-5-6-11;1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16;1-7(6-24)21-17-22-14(9-3-4-10(18)11(19)5-9)12-13(20)15(8(2)25)26-16(12)23-17/h3-6,12H,7-8,20H2,1-2H3,(H,21,22,23);4-5,8,12H,6-7,20H2,1-3H3,(H,21,22,23);3-4,7,11,24H,5-6,19H2,1-2H3,(H,20,21,22);2-5,12,23H,6-8,19H2,1H3,(H,20,21,22);3-5,7,24H,6,20H2,1-2H3,(H,21,22,23)
InChIKeyZPRXVNZNWUBHDI-UHFFFAOYSA-N
XLogP18.72
TPSA500.72 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.09
LogP ≤ 518.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Analyze 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate (CID 91615059) is 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate is CC(=O)c1sc2nc(NC(C)CO)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C)c(O)c3)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N.COC(=O)c1ccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)cc1.COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate?
The InChIKey is ZPRXVNZNWUBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S.C19H20N4O2S.2C18H18N4O2S.C17H16Cl2N4O2S/c1-9(24)16-14(20)13-15(10-3-5-11(6-4-10)18(25)26-2)22-19(21-12-7-8-12)23-17(13)27-16;1-9-4-5-11(8-13(9)25-3)16-14-15(20)17(10(2)24)26-18(14)23-19(22-16)21-12-6-7-12;1-8-3-4-10(7-12(8)24)15-13-14(19)16(9(2)23)25-17(13)22-18(21-15)20-11-5-6-11;1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16;1-7(6-24)21-17-22-14(9-3-4-10(18)11(19)5-9)12-13(20)15(8(2)25)26-16(12)23-17/h3-6,12H,7-8,20H2,1-2H3,(H,21,22,23);4-5,8,12H,6-7,20H2,1-3H3,(H,21,22,23);3-4,7,11,24H,5-6,19H2,1-2H3,(H,20,21,22);2-5,12,23H,6-8,19H2,1H3,(H,20,21,22);3-5,7,24H,6,20H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate?
1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate has a molecular weight of 1871.09 g/mol, XLogP of 18.72, 24 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-(3-hydroxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(3-methoxy-4-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;methyl 4-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 91615059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).