(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane

C21H22Cl3N5 — CID 161290928

IUPAC(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane
SMILESC[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C21H22Cl3N5/c1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1
InChIKeyXVPKGKKZQHQUGW-CYBMUJFWSA-N
MW450.80 g/mol
LogP6.16
Rot. Bonds2

About (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane

(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane (PubChem CID 161290928) has the molecular formula C21H22Cl3N5 and a molecular weight of 450.80 g/mol. Its IUPAC name is (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane
PubChem CID161290928
Molecular FormulaC21H22Cl3N5
Molecular Weight450.80 g/mol
Exact Mass449.09
IUPAC Name(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane
SMILESC[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C21H22Cl3N5/c1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1
InChIKeyXVPKGKKZQHQUGW-CYBMUJFWSA-N
XLogP6.16
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 146466905
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222
(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 161290927
(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
CID 167672540
tert-butyl N-[(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535877
(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine
CID 148722082
2-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 155095691
(R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane
CID 162044423
(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
(4R)-8-[7-amino-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;1-[8-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;(3S,4S)-3-methyl-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 163527306
1'-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 164743863

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane?
The IUPAC name of (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane (CID 161290928) is (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane.
What is the SMILES notation for (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane?
The canonical SMILES for (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane is C[C@@H]1CCCC12CCN(c1nc(Cl)c(-c3cccc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane?
The InChIKey is XVPKGKKZQHQUGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22Cl3N5/c1-13-4-3-7-21(13)8-10-28(11-9-21)20-26-18(24)16(19-27-25-12-29(19)20)14-5-2-6-15(22)17(14)23/h2,5-6,12-13H,3-4,7-11H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane?
(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane has a molecular weight of 450.80 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane is sourced from PubChem (CID 161290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).