7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C21H27N7O2S — CID 164570677

IUPAC7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCc1c(C)nn2c(N)c(C#N)c(NCCc3cccn(CCCS(C)=O)c3=O)nc12
InChIInChI=1S/C21H27N7O2S/c1-4-16-14(2)26-28-18(23)17(13-22)19(25-20(16)28)24-9-8-15-7-5-10-27(21(15)29)11-6-12-31(3)30/h5,7,10H,4,6,8-9,11-12,23H2,1-3H3,(H,24,25)
InChIKeyGUBQISOCZAUJLC-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.64
Rot. Bonds9

About 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 164570677) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID164570677
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCCc1c(C)nn2c(N)c(C#N)c(NCCc3cccn(CCCS(C)=O)c3=O)nc12
InChIInChI=1S/C21H27N7O2S/c1-4-16-14(2)26-28-18(23)17(13-22)19(25-20(16)28)24-9-8-15-7-5-10-27(21(15)29)11-6-12-31(3)30/h5,7,10H,4,6,8-9,11-12,23H2,1-3H3,(H,24,25)
InChIKeyGUBQISOCZAUJLC-UHFFFAOYSA-N
XLogP1.64
TPSA131.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 164570677) is 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CCc1c(C)nn2c(N)c(C#N)c(NCCc3cccn(CCCS(C)=O)c3=O)nc12.
What is the InChIKey of 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is GUBQISOCZAUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-4-16-14(2)26-28-18(23)17(13-22)19(25-20(16)28)24-9-8-15-7-5-10-27(21(15)29)11-6-12-31(3)30/h5,7,10H,4,6,8-9,11-12,23H2,1-3H3,(H,24,25).
What are the key properties of 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-ethyl-2-methyl-5-[2-[1-(3-methylsulfinylpropyl)-2-oxo-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164570677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).