1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

C52H47F3N12O6S3 — CID 91026963

About 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91026963) has the molecular formula C52H47F3N12O6S3 and a molecular weight of 1089.22 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 91026963
• Molecular Formula: C52H47F3N12O6S3
• Molecular Weight: 1089.22 g/mol
• Exact Mass: 1088.29
• IUPAC Name: 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1sc2nc(NC3CC3)nc(-c3cc(O)ccc3F)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N.COc1ccc(F)c(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1
• InChI: InChI=1S/C18H17FN4O2S.2C17H15FN4O2S/c1-8(24)16-14(20)13-15(11-7-10(25-2)5-6-12(11)19)22-18(21-9-3-4-9)23-17(13)26-16;1-7(23)15-13(19)12-14(10-6-9(24)4-5-11(10)18)21-17(20-8-2-3-8)22-16(12)25-15;1-7(23)15-13(19)11-14(9-3-2-4-10(24)12(9)18)21-17(20-8-5-6-8)22-16(11)25-15/h5-7,9H,3-4,20H2,1-2H3,(H,21,22,23);4-6,8,24H,2-3,19H2,1H3,(H,20,21,22);2-4,8,24H,5-6,19H2,1H3,(H,20,21,22)
• InChIKey: CFPIAOCJZRWJGF-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 292.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.22
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 91026963) is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3cc(O)ccc3F)c2c1N.CC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N.COc1ccc(F)c(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1.

What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is CFPIAOCJZRWJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S.2C17H15FN4O2S/c1-8(24)16-14(20)13-15(11-7-10(25-2)5-6-12(11)19)22-18(21-9-3-4-9)23-17(13)26-16;1-7(23)15-13(19)12-14(10-6-9(24)4-5-11(10)18)21-17(20-8-2-3-8)22-16(12)25-15;1-7(23)15-13(19)11-14(9-3-2-4-10(24)12(9)18)21-17(20-8-5-6-8)22-16(11)25-15/h5-7,9H,3-4,20H2,1-2H3,(H,21,22,23);4-6,8,24H,2-3,19H2,1H3,(H,20,21,22);2-4,8,24H,5-6,19H2,1H3,(H,20,21,22).

What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?

1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 1089.22 g/mol, XLogP of 10.99, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).