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

C18H17FN4O2S — CID 59647314

IUPAC1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1F
InChIInChI=1S/C18H17FN4O2S/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/h3-5,9H,6-7,20H2,1-2H3,(H,21,22,23)
InChIKeyVCKJLFMHHFJDON-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.87
Rot. Bonds5

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-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647314) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647314
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1F
InChIInChI=1S/C18H17FN4O2S/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/h3-5,9H,6-7,20H2,1-2H3,(H,21,22,23)
InChIKeyVCKJLFMHHFJDON-UHFFFAOYSA-N
XLogP3.87
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647314) is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[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?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)c1F.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is VCKJLFMHHFJDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/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/h3-5,9H,6-7,20H2,1-2H3,(H,21,22,23).
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-(2-fluoro-3-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 372.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 59647314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).