(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H22Cl2N6OS — CID 139427223

IUPAC(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2N6OS/c1-12-17(23)20(10-29-12)5-7-27(8-6-20)19-24-9-15(18-26-25-11-28(18)19)30-14-4-2-3-13(21)16(14)22/h2-4,9,11-12,17H,5-8,10,23H2,1H3/t12-,17+/m0/s1
InChIKeyLEBSPGVTGMEKER-YVEFUNNKSA-N
MW465.41 g/mol
LogP3.91
Rot. Bonds3

About (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427223) has the molecular formula C20H22Cl2N6OS and a molecular weight of 465.41 g/mol. Its IUPAC name is (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427223
Molecular FormulaC20H22Cl2N6OS
Molecular Weight465.41 g/mol
Exact Mass464.10
IUPAC Name(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2N6OS/c1-12-17(23)20(10-29-12)5-7-27(8-6-20)19-24-9-15(18-26-25-11-28(18)19)30-14-4-2-3-13(21)16(14)22/h2-4,9,11-12,17H,5-8,10,23H2,1H3/t12-,17+/m0/s1
InChIKeyLEBSPGVTGMEKER-YVEFUNNKSA-N
XLogP3.91
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(4S)-8-[3-(2,3-dichlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 168295321
(R)-8-(8-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427229
(3S,4S)-8-(8-((2-amino-3-chloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427352
(3S,4S)-8-(8-((2-amino-5-chloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427356
(S)-8-(8-((2,3-dichloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427357
(S)-8-(8-((6-amino-2,3-dichloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427359
(3R,4S)-8-(8-((2,3-dichlorophenyl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427395
(3S,4S)-8-(8-((3-chloro-2-methylpyridin-4-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427397
US11179397, Example 61
CID 139427431
(R)-8-(8-((2,3-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427435
(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)pyrrolidin-3-yl)methanamine
CID 139427439
(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl)methanamine
CID 139427446

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427223) is (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LEBSPGVTGMEKER-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H22Cl2N6OS/c1-12-17(23)20(10-29-12)5-7-27(8-6-20)19-24-9-15(18-26-25-11-28(18)19)30-14-4-2-3-13(21)16(14)22/h2-4,9,11-12,17H,5-8,10,23H2,1H3/t12-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 465.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).