3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one

C21H27N7O2S — CID 168771169

IUPAC3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one
SMILES[C-]#[N+]c1c(NCCc2cccn(CCCS(C)=O)c2=O)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C21H27N7O2S/c1-5-16-14(2)26-28-18(22)17(23-3)19(25-20(16)28)24-10-9-15-8-6-11-27(21(15)29)12-7-13-31(4)30/h6,8,11H,5,7,9-10,12-13,22H2,1-2,4H3,(H,24,25)
InChIKeyPEUKCDWCAUPJAG-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.32
Rot. Bonds9

About 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one

3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one (PubChem CID 168771169) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one.

Molecular Properties

Compound Name3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one
PubChem CID168771169
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one
SMILES[C-]#[N+]c1c(NCCc2cccn(CCCS(C)=O)c2=O)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C21H27N7O2S/c1-5-16-14(2)26-28-18(22)17(23-3)19(25-20(16)28)24-10-9-15-8-6-11-27(21(15)29)12-7-13-31(4)30/h6,8,11H,5,7,9-10,12-13,22H2,1-2,4H3,(H,24,25)
InChIKeyPEUKCDWCAUPJAG-UHFFFAOYSA-N
XLogP2.32
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one?
The IUPAC name of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one (CID 168771169) is 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one.
What is the SMILES notation for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one?
The canonical SMILES for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one is [C-]#[N+]c1c(NCCc2cccn(CCCS(C)=O)c2=O)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one?
The InChIKey is PEUKCDWCAUPJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-5-16-14(2)26-28-18(22)17(23-3)19(25-20(16)28)24-10-9-15-8-6-11-27(21(15)29)12-7-13-31(4)30/h6,8,11H,5,7,9-10,12-13,22H2,1-2,4H3,(H,24,25).
What are the key properties of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one?
3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one has a molecular weight of 441.56 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(3-methylsulfinylpropyl)pyridin-2-one is sourced from PubChem (CID 168771169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).