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

C23H31N5O2S — CID 25074289

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C23H31N5O2S/c1-14(2)15-10-17-18(30-13-29-17)11-19(15)31-22-27-20-16(6-7-26-21(20)24)28(22)9-8-25-12-23(3,4)5/h6-7,10-11,14,25H,8-9,12-13H2,1-5H3,(H2,24,26)
InChIKeyTYULELXZXFVOEK-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.65
Rot. Bonds7

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25074289) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25074289
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C23H31N5O2S/c1-14(2)15-10-17-18(30-13-29-17)11-19(15)31-22-27-20-16(6-7-26-21(20)24)28(22)9-8-25-12-23(3,4)5/h6-7,10-11,14,25H,8-9,12-13H2,1-5H3,(H2,24,26)
InChIKeyTYULELXZXFVOEK-UHFFFAOYSA-N
XLogP4.65
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.65
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 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-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-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25074289) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is TYULELXZXFVOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-14(2)15-10-17-18(30-13-29-17)11-19(15)31-22-27-20-16(6-7-26-21(20)24)28(22)9-8-25-12-23(3,4)5/h6-7,10-11,14,25H,8-9,12-13H2,1-5H3,(H2,24,26).
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 441.60 g/mol, XLogP of 4.65, 7 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-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25074289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).