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

C51H49FN14O5S3 — CID 91418982

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

1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91418982) has the molecular formula C51H49FN14O5S3 and a molecular weight of 1053.24 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 91418982
• Molecular Formula: C51H49FN14O5S3
• Molecular Weight: 1053.24 g/mol
• Exact Mass: 1052.32
• IUPAC Name: 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1sc2nc(NC3CC3)nc(-c3ccncc3)c2c1N.COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1F.COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)n1
• InChI: InChI=1S/C18H17FN4O2S.C17H17N5O2S.C16H15N5OS/c1-8(24)16-14(20)12-15(10-4-3-5-11(25-2)13(10)19)22-18(21-9-6-7-9)23-17(12)26-16;1-8(23)15-13(18)12-14(10-4-3-5-11(20-10)24-2)21-17(19-9-6-7-9)22-16(12)25-15;1-8(22)14-12(17)11-13(9-4-6-18-7-5-9)20-16(19-10-2-3-10)21-15(11)23-14/h3-5,9H,6-7,20H2,1-2H3,(H,21,22,23);3-5,9H,6-7,18H2,1-2H3,(H,19,21,22);4-7,10H,2-3,17H2,1H3,(H,19,20,21)
• InChIKey: JFWGBKBECHFGIH-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 286.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.24
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone (CID 91418982) is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccncc3)c2c1N.COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1F.COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)n1.

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

The InChIKey is JFWGBKBECHFGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S.C17H17N5O2S.C16H15N5OS/c1-8(24)16-14(20)12-15(10-4-3-5-11(25-2)13(10)19)22-18(21-9-6-7-9)23-17(12)26-16;1-8(23)15-13(18)12-14(10-4-3-5-11(20-10)24-2)21-17(19-9-6-7-9)22-16(12)25-15;1-8(22)14-12(17)11-13(9-4-6-18-7-5-9)20-16(19-10-2-3-10)21-15(11)23-14/h3-5,9H,6-7,20H2,1-2H3,(H,21,22,23);3-5,9H,6-7,18H2,1-2H3,(H,19,21,22);4-7,10H,2-3,17H2,1H3,(H,19,20,21).

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

1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 1053.24 g/mol, XLogP of 10.10, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91418982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).