5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile

C22H23Cl2N7O2S — CID 152788117

IUPAC5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile
SMILESCC1OCC2(CCN(c3nc(C#N)c(Sc4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N
InChIInChI=1S/C22H23Cl2N7O2S/c1-12-19(26)22(11-33-12)5-7-30(8-6-22)21-27-14(9-25)18(20-29-28-16(10-32)31(20)21)34-15-4-2-3-13(23)17(15)24/h2-4,12,19,32H,5-8,10-11,26H2,1H3
InChIKeySAGAFWUASIQHFK-UHFFFAOYSA-N
MW520.45 g/mol
LogP3.28
Rot. Bonds4

About 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile

5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile (PubChem CID 152788117) has the molecular formula C22H23Cl2N7O2S and a molecular weight of 520.45 g/mol. Its IUPAC name is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile
PubChem CID152788117
Molecular FormulaC22H23Cl2N7O2S
Molecular Weight520.45 g/mol
Exact Mass519.10
IUPAC Name5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile
SMILESCC1OCC2(CCN(c3nc(C#N)c(Sc4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N
InChIInChI=1S/C22H23Cl2N7O2S/c1-12-19(26)22(11-33-12)5-7-30(8-6-22)21-27-14(9-25)18(20-29-28-16(10-32)31(20)21)34-15-4-2-3-13(23)17(15)24/h2-4,12,19,32H,5-8,10-11,26H2,1H3
InChIKeySAGAFWUASIQHFK-UHFFFAOYSA-N
XLogP3.28
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile?
The IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile (CID 152788117) is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile is CC1OCC2(CCN(c3nc(C#N)c(Sc4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N.
What is the InChIKey of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile?
The InChIKey is SAGAFWUASIQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O2S/c1-12-19(26)22(11-33-12)5-7-30(8-6-22)21-27-14(9-25)18(20-29-28-16(10-32)31(20)21)34-15-4-2-3-13(23)17(15)24/h2-4,12,19,32H,5-8,10-11,26H2,1H3.
What are the key properties of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile?
5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile has a molecular weight of 520.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile is sourced from PubChem (CID 152788117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).