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

C17H17N5O2S — CID 59647332

IUPAC1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)n1
InChIInChI=1S/C17H17N5O2S/c1-8(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/h3-5,9H,6-7,18H2,1-2H3,(H,19,21,22)
InChIKeyMMLAKMPRSJQUIX-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.12
Rot. Bonds5

About 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)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 (PubChem CID 59647332) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647332
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)n1
InChIInChI=1S/C17H17N5O2S/c1-8(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/h3-5,9H,6-7,18H2,1-2H3,(H,19,21,22)
InChIKeyMMLAKMPRSJQUIX-UHFFFAOYSA-N
XLogP3.12
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647332) is 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is COc1cccc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)n1.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is MMLAKMPRSJQUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-8(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/h3-5,9H,6-7,18H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)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 has a molecular weight of 355.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-(6-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).