1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

C19H20N6OS — CID 155075246

IUPAC1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1
InChIInChI=1S/C19H20N6OS/c1-11-7-12(24-23-11)8-14(26)13-9-25(18-16(13)17(20)21-10-22-18)19(2,3)15-5-4-6-27-15/h4-7,9-10H,8H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyZGYGQOBLWQGUEB-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (PubChem CID 155075246) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
PubChem CID155075246
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1
InChIInChI=1S/C19H20N6OS/c1-11-7-12(24-23-11)8-14(26)13-9-25(18-16(13)17(20)21-10-22-18)19(2,3)15-5-4-6-27-15/h4-7,9-10H,8H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyZGYGQOBLWQGUEB-UHFFFAOYSA-N
XLogP3.32
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (CID 155075246) is 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is Cc1cc(CC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1.
What is the InChIKey of 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is ZGYGQOBLWQGUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-11-7-12(24-23-11)8-14(26)13-9-25(18-16(13)17(20)21-10-22-18)19(2,3)15-5-4-6-27-15/h4-7,9-10H,8H2,1-3H3,(H,23,24)(H2,20,21,22).
What are the key properties of 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 380.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 155075246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).