3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane

C22H24Cl2N4S — CID 139427500

IUPAC3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane
SMILESClc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl
InChIInChI=1S/C22H24Cl2N4S/c23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22/h4-6,11,14-15H,1-3,7-10,12-13H2
InChIKeyOSZYWORBVOKZAL-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.74
Rot. Bonds3

About 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane

3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane (PubChem CID 139427500) has the molecular formula C22H24Cl2N4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane
PubChem CID139427500
Molecular FormulaC22H24Cl2N4S
Molecular Weight447.44 g/mol
Exact Mass446.11
IUPAC Name3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane
SMILESClc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl
InChIInChI=1S/C22H24Cl2N4S/c23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22/h4-6,11,14-15H,1-3,7-10,12-13H2
InChIKeyOSZYWORBVOKZAL-UHFFFAOYSA-N
XLogP6.74
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane with MolForge

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Related Compounds

(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
CID 139427650
US11179397, Example 119
CID 139427294
1-(8-((2,3-Dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)piperidin-4-amine
CID 139427307
7-(8-((2,3-Dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)-7-azaspiro[3.5]nonan-2-amine
CID 139427308
(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-phenylpiperidin-4-yl)methanamine
CID 139427438
(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl)methanamine
CID 139427446
US11179397, Example 43
CID 139427499
(R)-7-(8-((2,3-dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)-7-azaspiro[3.5]nonan-1-amine
CID 139427503
US11179397, Example 44
CID 139427505
(R)-8-(8-((2,3-dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)-1-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427506
(1-(8-((2,3-Dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)pyrrolidin-3-yl)methanamine
CID 139427525
(1-(8-((2,3-Dichlorophenyl)thio)imidazo[1,2-c]pyrimidin-5-yl)-4-phenylpiperidin-4-yl)methanamine
CID 139427529

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane (CID 139427500) is 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane is Clc1cccc(Sc2cnc(N3CCC4(CCCCC4)CC3)n3ccnc23)c1Cl.
What is the InChIKey of 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane?
The InChIKey is OSZYWORBVOKZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4S/c23-16-5-4-6-17(19(16)24)29-18-15-26-21(28-14-11-25-20(18)28)27-12-9-22(10-13-27)7-2-1-3-8-22/h4-6,11,14-15H,1-3,7-10,12-13H2.
What are the key properties of 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane?
3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane has a molecular weight of 447.44 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 139427500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).