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

C19H22IN5O2S — CID 25073055

IUPAC2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)
InChIKeyFNNXIVAECASPAR-UHFFFAOYSA-N
MW511.39 g/mol
LogP3.89
Rot. Bonds7

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

2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25073055) has the molecular formula C19H22IN5O2S and a molecular weight of 511.39 g/mol. Its IUPAC name is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25073055
Molecular FormulaC19H22IN5O2S
Molecular Weight511.39 g/mol
Exact Mass511.05
IUPAC Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIInChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)
InChIKeyFNNXIVAECASPAR-UHFFFAOYSA-N
XLogP3.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 53.89
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 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine (CID 25073055) is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine is CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is FNNXIVAECASPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23).
What are the key properties of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 511.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25073055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).