1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine

C21H27N5OS — CID 139564604

IUPAC1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)NCCCn1c(Sc2ccc3c(c2)OCC3)nc2c(N)nccc21
InChIInChI=1S/C21H27N5OS/c1-21(2,3)24-9-4-11-26-16-7-10-23-19(22)18(16)25-20(26)28-15-6-5-14-8-12-27-17(14)13-15/h5-7,10,13,24H,4,8-9,11-12H2,1-3H3,(H2,22,23)
InChIKeyMJBPFXZYZSYAHB-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine

1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine (PubChem CID 139564604) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine
PubChem CID139564604
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)NCCCn1c(Sc2ccc3c(c2)OCC3)nc2c(N)nccc21
InChIInChI=1S/C21H27N5OS/c1-21(2,3)24-9-4-11-26-16-7-10-23-19(22)18(16)25-20(26)28-15-6-5-14-8-12-27-17(14)13-15/h5-7,10,13,24H,4,8-9,11-12H2,1-3H3,(H2,22,23)
InChIKeyMJBPFXZYZSYAHB-UHFFFAOYSA-N
XLogP3.88
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine (CID 139564604) is 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine is CC(C)(C)NCCCn1c(Sc2ccc3c(c2)OCC3)nc2c(N)nccc21.
What is the InChIKey of 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine?
The InChIKey is MJBPFXZYZSYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-21(2,3)24-9-4-11-26-16-7-10-23-19(22)18(16)25-20(26)28-15-6-5-14-8-12-27-17(14)13-15/h5-7,10,13,24H,4,8-9,11-12H2,1-3H3,(H2,22,23).
What are the key properties of 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine?
1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine has a molecular weight of 397.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)propyl]-2-(2,3-dihydro-1-benzofuran-6-ylsulfanyl)imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 139564604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).