ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

C21H24N4O2S — CID 145479860

IUPACethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21.CC
InChIInChI=1S/C19H18N4O2S.C2H6/c1-3-4-5-8-23-13-6-7-21-18(20)17(13)22-19(23)26-16-10-15-14(9-12(16)2)24-11-25-15;1-2/h1,6-7,9-10H,4-5,8,11H2,2H3,(H2,20,21);1-2H3
InChIKeyJFQHLAGWQNRDRK-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.64
Rot. Bonds5

About ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (PubChem CID 145479860) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Nameethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
PubChem CID145479860
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Nameethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21.CC
InChIInChI=1S/C19H18N4O2S.C2H6/c1-3-4-5-8-23-13-6-7-21-18(20)17(13)22-19(23)26-16-10-15-14(9-12(16)2)24-11-25-15;1-2/h1,6-7,9-10H,4-5,8,11H2,2H3,(H2,20,21);1-2H3
InChIKeyJFQHLAGWQNRDRK-UHFFFAOYSA-N
XLogP4.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate
CID 59808546
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-propylimidazo[4,5-c]pyridin-4-amine
CID 130436777
2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 25071179
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25072742
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073666
2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 89243854
4-[2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-4-methylimidazo[4,5-c]pyridin-1-yl]butanenitrile
CID 129075440
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
CID 11677337
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 53373727
4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol
CID 145479959
2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25069568
2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 67145573

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The IUPAC name of ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (CID 145479860) is ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is C#CCCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21.CC.
What is the InChIKey of ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The InChIKey is JFQHLAGWQNRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C2H6/c1-3-4-5-8-23-13-6-7-21-18(20)17(13)22-19(23)26-16-10-15-14(9-12(16)2)24-11-25-15;1-2/h1,6-7,9-10H,4-5,8,11H2,2H3,(H2,20,21);1-2H3.
What are the key properties of ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 145479860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).