1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine

C20H24IN5O2S — CID 24936379

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C20H24IN5O2S/c1-20(2,3)10-23-6-7-26-13-4-5-24-18(22)17(13)25-19(26)29-16-9-15-14(8-12(16)21)27-11-28-15/h4-5,8-9,23H,6-7,10-11H2,1-3H3,(H2,22,24)
InChIKeyXOPONTTYDVZJQD-UHFFFAOYSA-N
MW525.42 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 24936379) has the molecular formula C20H24IN5O2S and a molecular weight of 525.42 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID24936379
Molecular FormulaC20H24IN5O2S
Molecular Weight525.42 g/mol
Exact Mass525.07
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C20H24IN5O2S/c1-20(2,3)10-23-6-7-26-13-4-5-24-18(22)17(13)25-19(26)29-16-9-15-14(8-12(16)21)27-11-28-15/h4-5,8-9,23H,6-7,10-11H2,1-3H3,(H2,22,24)
InChIKeyXOPONTTYDVZJQD-UHFFFAOYSA-N
XLogP4.13
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 24936379) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is XOPONTTYDVZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O2S/c1-20(2,3)10-23-6-7-26-13-4-5-24-18(22)17(13)25-19(26)29-16-9-15-14(8-12(16)21)27-11-28-15/h4-5,8-9,23H,6-7,10-11H2,1-3H3,(H2,22,24).
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 525.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 24936379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).