6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile

C24H24F2N7O3S+ — CID 91534987

IUPAC6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c([nH]1)c(N)nc[n+]3CCC1CCN(C(=O)C3CC3(F)F)CC1)OCO2
InChIInChI=1S/C24H23F2N7O3S/c25-24(26)9-15(24)22(34)32-4-1-13(2-5-32)3-6-33-11-29-20(28)19-21(33)31-23(30-19)37-18-8-17-16(35-12-36-17)7-14(18)10-27/h7-8,11,13,15H,1-6,9,12H2,(H2,28,30,31)/p+1
InChIKeyCZINBMRHIUKILA-UHFFFAOYSA-O
MW528.57 g/mol
LogP2.86
Rot. Bonds6

About 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile

6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile (PubChem CID 91534987) has the molecular formula C24H24F2N7O3S+ and a molecular weight of 528.57 g/mol. Its IUPAC name is 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
PubChem CID91534987
Molecular FormulaC24H24F2N7O3S+
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC Name6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c([nH]1)c(N)nc[n+]3CCC1CCN(C(=O)C3CC3(F)F)CC1)OCO2
InChIInChI=1S/C24H23F2N7O3S/c25-24(26)9-15(24)22(34)32-4-1-13(2-5-32)3-6-33-11-29-20(28)19-21(33)31-23(30-19)37-18-8-17-16(35-12-36-17)7-14(18)10-27/h7-8,11,13,15H,1-6,9,12H2,(H2,28,30,31)/p+1
InChIKeyCZINBMRHIUKILA-UHFFFAOYSA-O
XLogP2.86
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile with MolForge

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Related Compounds

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 90837929
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
CID 91167911
4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
CID 90816268
benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 90722540
tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 91098489
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]-7H-purin-3-ium-6-amine
CID 91449442
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
CID 91497626
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91075624
CID 136613771
CID 136613771
CID 136613797
CID 136613797
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 69235446

Frequently Asked Questions

What is the IUPAC name of 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile (CID 91534987) is 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile is N#Cc1cc2c(cc1Sc1nc3c([nH]1)c(N)nc[n+]3CCC1CCN(C(=O)C3CC3(F)F)CC1)OCO2.
What is the InChIKey of 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile?
The InChIKey is CZINBMRHIUKILA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23F2N7O3S/c25-24(26)9-15(24)22(34)32-4-1-13(2-5-32)3-6-33-11-29-20(28)19-21(33)31-23(30-19)37-18-8-17-16(35-12-36-17)7-14(18)10-27/h7-8,11,13,15H,1-6,9,12H2,(H2,28,30,31)/p+1.
What are the key properties of 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile?
6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile has a molecular weight of 528.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 91534987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).