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

C20H24ClN7OS — CID 139427397

IUPAC(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n3ncnc23)c1Cl
InChIInChI=1S/C20H24ClN7OS/c1-12-16(21)14(3-6-23-12)30-15-9-24-19(28-18(15)25-11-26-28)27-7-4-20(5-8-27)10-29-13(2)17(20)22/h3,6,9,11,13,17H,4-5,7-8,10,22H2,1-2H3/t13-,17+/m0/s1
InChIKeyGIRUYQNHFAMADJ-SUMWQHHRSA-N
MW445.98 g/mol
LogP2.96
Rot. Bonds3

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

(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427397) has the molecular formula C20H24ClN7OS and a molecular weight of 445.98 g/mol. Its IUPAC name is (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427397
Molecular FormulaC20H24ClN7OS
Molecular Weight445.98 g/mol
Exact Mass445.15
IUPAC Name(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n3ncnc23)c1Cl
InChIInChI=1S/C20H24ClN7OS/c1-12-16(21)14(3-6-23-12)30-15-9-24-19(28-18(15)25-11-26-28)27-7-4-20(5-8-27)10-29-13(2)17(20)22/h3,6,9,11,13,17H,4-5,7-8,10,22H2,1-2H3/t13-,17+/m0/s1
InChIKeyGIRUYQNHFAMADJ-SUMWQHHRSA-N
XLogP2.96
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(3S,4S)-8-[3-[3-chloro-2-(ethylamino)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 168282130
US11179397, Example 37
CID 146466955
US11179397, Example 39
CID 146535848
US11179397, Example 31
CID 139427543
US10975080, Example 85
CID 124148107
(3S,4S)-8-{8-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257243
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427397) is (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-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-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n3ncnc23)c1Cl.
What is the InChIKey of (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GIRUYQNHFAMADJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H24ClN7OS/c1-12-16(21)14(3-6-23-12)30-15-9-24-19(28-18(15)25-11-26-28)27-7-4-20(5-8-27)10-29-13(2)17(20)22/h3,6,9,11,13,17H,4-5,7-8,10,22H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 445.98 g/mol, XLogP of 2.96, 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-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).