1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

C19H23N5O3S — CID 59647039

IUPAC1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCCOc1cncc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1
InChIInChI=1S/C19H23N5O3S/c1-5-27-12-6-11(7-21-8-12)15-13-14(20)16(10(2)26)28-17(13)23-18(22-15)24-19(3,4)9-25/h6-8,25H,5,9,20H2,1-4H3,(H,22,23,24)
InChIKeyZTKDQACXPNEYQG-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.12
Rot. Bonds7

About 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647039) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647039
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCCOc1cncc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1
InChIInChI=1S/C19H23N5O3S/c1-5-27-12-6-11(7-21-8-12)15-13-14(20)16(10(2)26)28-17(13)23-18(22-15)24-19(3,4)9-25/h6-8,25H,5,9,20H2,1-4H3,(H,22,23,24)
InChIKeyZTKDQACXPNEYQG-UHFFFAOYSA-N
XLogP3.12
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647039) is 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is CCOc1cncc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1.
What is the InChIKey of 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is ZTKDQACXPNEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-5-27-12-6-11(7-21-8-12)15-13-14(20)16(10(2)26)28-17(13)23-18(22-15)24-19(3,4)9-25/h6-8,25H,5,9,20H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(5-ethoxy-3-pyridinyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).