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

C19H21Cl2N7OS — CID 139427454

IUPAC(3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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(Sc4ccnc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N
InChIInChI=1S/C19H21Cl2N7OS/c1-11-15(22)19(9-29-11)3-6-27(7-4-19)18-24-8-13(17-26-25-10-28(17)18)30-12-2-5-23-16(21)14(12)20/h2,5,8,10-11,15H,3-4,6-7,9,22H2,1H3/t11-,15+/m0/s1
InChIKeyMGOAOPJTXYGPMG-XHDPSFHLSA-N
MW466.40 g/mol
LogP3.31
Rot. Bonds3

About (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427454) has the molecular formula C19H21Cl2N7OS and a molecular weight of 466.40 g/mol. Its IUPAC name is (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427454
Molecular FormulaC19H21Cl2N7OS
Molecular Weight466.40 g/mol
Exact Mass465.09
IUPAC Name(3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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(Sc4ccnc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N
InChIInChI=1S/C19H21Cl2N7OS/c1-11-15(22)19(9-29-11)3-6-27(7-4-19)18-24-8-13(17-26-25-10-28(17)18)30-12-2-5-23-16(21)14(12)20/h2,5,8,10-11,15H,3-4,6-7,9,22H2,1H3/t11-,15+/m0/s1
InChIKeyMGOAOPJTXYGPMG-XHDPSFHLSA-N
XLogP3.31
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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

US11179397, Example 39
CID 146535848
US11179397, Example 31
CID 139427543
(3S,4S)-8-[8-[(2-amino-6-methyl-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 138689134
(3S,4S)-8-(8-((2,3-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427223
(S)-8-(8-((2,3-dichloropyridin-4-yl)thio)imidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427310
(R)-8-(8-((3-chloropyridin-4-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427321
(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
(R)-8-(8-((6-amino-2,3-dichloropyridin-4-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427388
(R)-8-(8((2-chloropyridin-3-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427393

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427454) is (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)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(Sc4ccnc(Cl)c4Cl)c4nncn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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 MGOAOPJTXYGPMG-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H21Cl2N7OS/c1-11-15(22)19(9-29-11)3-6-27(7-4-19)18-24-8-13(17-26-25-10-28(17)18)30-12-2-5-23-16(21)14(12)20/h2,5,8,10-11,15H,3-4,6-7,9,22H2,1H3/t11-,15+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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-dichloro-4-pyridinyl)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 466.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-[(2,3-dichloro-4-pyridinyl)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 139427454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).