2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine

C17H18N8O2S2 — CID 167341551

IUPAC2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCOCCS(=O)c1sc2nc(-c3cnc(N)nc3)nc(-c3cnn(C)c3)c2c1N
InChIInChI=1S/C17H18N8O2S2/c1-25-8-10(7-22-25)13-11-12(18)16(29(26)4-3-27-2)28-15(11)24-14(23-13)9-5-20-17(19)21-6-9/h5-8H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyAGUANWKXECYKCU-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.47
Rot. Bonds6

About 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine

2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine (PubChem CID 167341551) has the molecular formula C17H18N8O2S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine
PubChem CID167341551
Molecular FormulaC17H18N8O2S2
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC Name2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCOCCS(=O)c1sc2nc(-c3cnc(N)nc3)nc(-c3cnn(C)c3)c2c1N
InChIInChI=1S/C17H18N8O2S2/c1-25-8-10(7-22-25)13-11-12(18)16(29(26)4-3-27-2)28-15(11)24-14(23-13)9-5-20-17(19)21-6-9/h5-8H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyAGUANWKXECYKCU-UHFFFAOYSA-N
XLogP1.47
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine (CID 167341551) is 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine is COCCS(=O)c1sc2nc(-c3cnc(N)nc3)nc(-c3cnn(C)c3)c2c1N.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine?
The InChIKey is AGUANWKXECYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S2/c1-25-8-10(7-22-25)13-11-12(18)16(29(26)4-3-27-2)28-15(11)24-14(23-13)9-5-20-17(19)21-6-9/h5-8H,3-4,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine?
2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine has a molecular weight of 430.52 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-6-(2-methoxyethylsulfinyl)-4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 167341551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).