8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C19H21Cl2N7OS — CID 164743555

IUPAC8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COCC3N)n2ncnc2c1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N7OS/c20-11-2-1-3-12(14(11)21)30-15-16(23)26-18(28-17(15)24-10-25-28)27-6-4-19(5-7-27)9-29-8-13(19)22/h1-3,10,13H,4-9,22-23H2
InChIKeyVSMAMKVUQNEDJA-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.11
Rot. Bonds3

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

8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164743555) has the molecular formula C19H21Cl2N7OS and a molecular weight of 466.40 g/mol. Its IUPAC name is 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164743555
Molecular FormulaC19H21Cl2N7OS
Molecular Weight466.40 g/mol
Exact Mass465.09
IUPAC Name8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COCC3N)n2ncnc2c1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N7OS/c20-11-2-1-3-12(14(11)21)30-15-16(23)26-18(28-17(15)24-10-25-28)27-6-4-19(5-7-27)9-29-8-13(19)22/h1-3,10,13H,4-9,22-23H2
InChIKeyVSMAMKVUQNEDJA-UHFFFAOYSA-N
XLogP3.11
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-amine;5-(4-amino-4-methylpiperidin-1-yl)-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-amine
CID 165070632
(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427459
6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 155002547
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743783
8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155408437
8-[8-(2,3-dichlorophenyl)imidazo[1,2-a]pyrazin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743853
8-[7-amino-8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743638
2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyridin-3-ol
CID 135255045
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]-dideuteriomethanol
CID 162492872
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
6-amino-5-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088
(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(4R)-2,2-difluoro-8-[7-methyl-8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-2-methyl-8-[7-methyl-8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[7-methyl-8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164959999

Frequently Asked Questions

What is the IUPAC name of 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164743555) is 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)COCC3N)n2ncnc2c1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VSMAMKVUQNEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7OS/c20-11-2-1-3-12(14(11)21)30-15-16(23)26-18(28-17(15)24-10-25-28)27-6-4-19(5-7-27)9-29-8-13(19)22/h1-3,10,13H,4-9,22-23H2.
What are the key properties of 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 466.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164743555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).