4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol

C19H20N4O2S — CID 145479959

IUPAC4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol
SMILESC#CCCCn1c(Sc2cc(O)c(O)cc2C)nc2c(NC)nccc21
InChIInChI=1S/C19H20N4O2S/c1-4-5-6-9-23-13-7-8-21-18(20-3)17(13)22-19(23)26-16-11-15(25)14(24)10-12(16)2/h1,7-8,10-11,24-25H,5-6,9H2,2-3H3,(H,20,21)
InChIKeyDGGSARROMYAXER-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.76
Rot. Bonds6

About 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol

4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol (PubChem CID 145479959) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol
PubChem CID145479959
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol
SMILESC#CCCCn1c(Sc2cc(O)c(O)cc2C)nc2c(NC)nccc21
InChIInChI=1S/C19H20N4O2S/c1-4-5-6-9-23-13-7-8-21-18(20-3)17(13)22-19(23)26-16-11-15(25)14(24)10-12(16)2/h1,7-8,10-11,24-25H,5-6,9H2,2-3H3,(H,20,21)
InChIKeyDGGSARROMYAXER-UHFFFAOYSA-N
XLogP3.76
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol?
The IUPAC name of 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol (CID 145479959) is 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol?
The canonical SMILES for 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol is C#CCCCn1c(Sc2cc(O)c(O)cc2C)nc2c(NC)nccc21.
What is the InChIKey of 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol?
The InChIKey is DGGSARROMYAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-4-5-6-9-23-13-7-8-21-18(20-3)17(13)22-19(23)26-16-11-15(25)14(24)10-12(16)2/h1,7-8,10-11,24-25H,5-6,9H2,2-3H3,(H,20,21).
What are the key properties of 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol?
4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol has a molecular weight of 368.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(methylamino)-1-pent-4-ynylimidazo[4,5-c]pyridin-2-yl]sulfanylbenzene-1,2-diol is sourced from PubChem (CID 145479959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).