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

C27H31N5O2S — CID 25070208

IUPAC2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2Cc2ccccc2)OCO3)nc2c(N)nccc21
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)16-29-11-12-32-20-9-10-30-25(28)24(20)31-26(32)35-23-15-22-21(33-17-34-22)14-19(23)13-18-7-5-4-6-8-18/h4-10,14-15,29H,11-13,16-17H2,1-3H3,(H2,28,30)
InChIKeyQBDHZMNZZWMWOU-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.12
Rot. Bonds8

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

2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25070208) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25070208
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2Cc2ccccc2)OCO3)nc2c(N)nccc21
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)16-29-11-12-32-20-9-10-30-25(28)24(20)31-26(32)35-23-15-22-21(33-17-34-22)14-19(23)13-18-7-5-4-6-8-18/h4-10,14-15,29H,11-13,16-17H2,1-3H3,(H2,28,30)
InChIKeyQBDHZMNZZWMWOU-UHFFFAOYSA-N
XLogP5.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 25070208) is 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2Cc2ccccc2)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is QBDHZMNZZWMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2,3)16-29-11-12-32-20-9-10-30-25(28)24(20)31-26(32)35-23-15-22-21(33-17-34-22)14-19(23)13-18-7-5-4-6-8-18/h4-10,14-15,29H,11-13,16-17H2,1-3H3,(H2,28,30).
What are the key properties of 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 489.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25070208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).