1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine

C21H26IN5O2S — CID 90364159

About 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine

1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 90364159) has the molecular formula C21H26IN5O2S and a molecular weight of 536.45 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 90364159
• Molecular Formula: C21H26IN5O2S
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.09
• IUPAC Name: 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: CC(C)(C)NCCCn1c(Sc2cc3c(cc2[124I])OCCO3)nc2c(N)nccc21
• InChI: InChI=1S/C21H26IN5O2S/c1-21(2,3)25-6-4-8-27-14-5-7-24-19(23)18(14)26-20(27)30-17-12-16-15(11-13(17)22)28-9-10-29-16/h5,7,11-12,25H,4,6,8-10H2,1-3H3,(H2,23,24)/i22-3
• InChIKey: UDUMNCFMMUVTBJ-HLVDMQJYSA-N
• XLogP: 4.32
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?

The IUPAC name of 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 90364159) is 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

What is the SMILES notation for 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?

The canonical SMILES for 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)NCCCn1c(Sc2cc3c(cc2[124I])OCCO3)nc2c(N)nccc21.

What is the InChIKey of 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?

The InChIKey is UDUMNCFMMUVTBJ-HLVDMQJYSA-N. The full InChI is InChI=1S/C21H26IN5O2S/c1-21(2,3)25-6-4-8-27-14-5-7-24-19(23)18(14)26-20(27)30-17-12-16-15(11-13(17)22)28-9-10-29-16/h5,7,11-12,25H,4,6,8-10H2,1-3H3,(H2,23,24)/i22-3.

What are the key properties of 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?

1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 536.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 90364159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).