6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

C18H18N6O3S — CID 167587379

IUPAC6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)nn(C3CCCCO3)c2n1
InChIInChI=1S/C18H18N6O3S/c1-11-10-20-18(28(3,25)26)22-15(11)16-12-7-8-13(19-2)21-17(12)24(23-16)14-6-4-5-9-27-14/h7-8,10,14H,4-6,9H2,1,3H3
InChIKeyUXWQGCDHTJHBSL-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.85
Rot. Bonds3

About 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 167587379) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
PubChem CID167587379
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)nn(C3CCCCO3)c2n1
InChIInChI=1S/C18H18N6O3S/c1-11-10-20-18(28(3,25)26)22-15(11)16-12-7-8-13(19-2)21-17(12)24(23-16)14-6-4-5-9-27-14/h7-8,10,14H,4-6,9H2,1,3H3
InChIKeyUXWQGCDHTJHBSL-UHFFFAOYSA-N
XLogP2.85
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 163844753
6-chloro-3-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 86722868
3-(2-chloro-5-propan-2-ylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-6-carbonitrile
CID 145444213
3-(chloromethyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 143866443
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
CID 125418917
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
8-cyclohexyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 146673939
4-(3-methyl-4-methylsulfonylphenyl)-1-(oxan-2-yl)pyrazolo[4,5-c]pyridine
CID 167528176
5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 170545992
3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 57355918
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
ethyl-dimethyl-[2-(oxan-2-yl)pyrazol-3-yl]-λ4-sulfane
CID 153353020

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (CID 167587379) is 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is [C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C)nn(C3CCCCO3)c2n1.
What is the InChIKey of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The InChIKey is UXWQGCDHTJHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-11-10-20-18(28(3,25)26)22-15(11)16-12-7-8-13(19-2)21-17(12)24(23-16)14-6-4-5-9-27-14/h7-8,10,14H,4-6,9H2,1,3H3.
What are the key properties of 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 398.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 167587379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).