(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

C35H33IN8O3S — CID 90364105

IUPAC(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5I)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C35H33IN8O3S/c1-42-11-13-43(14-12-42)26-6-5-23-15-22(3-4-24(23)17-26)16-25(20-37)34(45)40-8-2-10-44-28-7-9-39-33(38)32(28)41-35(44)48-31-19-30-29(18-27(31)36)46-21-47-30/h3-7,9,15-19H,2,8,10-14,21H2,1H3,(H2,38,39)(H,40,45)/b25-16+
InChIKeyLJIVRTPKKUVFRX-PCLIKHOPSA-N
MW772.67 g/mol
LogP5.52
Rot. Bonds9

About (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 90364105) has the molecular formula C35H33IN8O3S and a molecular weight of 772.67 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
PubChem CID90364105
Molecular FormulaC35H33IN8O3S
Molecular Weight772.67 g/mol
Exact Mass772.14
IUPAC Name(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5I)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C35H33IN8O3S/c1-42-11-13-43(14-12-42)26-6-5-23-15-22(3-4-24(23)17-26)16-25(20-37)34(45)40-8-2-10-44-28-7-9-39-33(38)32(28)41-35(44)48-31-19-30-29(18-27(31)36)46-21-47-30/h3-7,9,15-19H,2,8,10-14,21H2,1H3,(H2,38,39)(H,40,45)/b25-16+
InChIKeyLJIVRTPKKUVFRX-PCLIKHOPSA-N
XLogP5.52
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 90364105) is (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5I)OCO6)nc5c(N)nccc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The InChIKey is LJIVRTPKKUVFRX-PCLIKHOPSA-N. The full InChI is InChI=1S/C35H33IN8O3S/c1-42-11-13-43(14-12-42)26-6-5-23-15-22(3-4-24(23)17-26)16-25(20-37)34(45)40-8-2-10-44-28-7-9-39-33(38)32(28)41-35(44)48-31-19-30-29(18-27(31)36)46-21-47-30/h3-7,9,15-19H,2,8,10-14,21H2,1H3,(H2,38,39)(H,40,45)/b25-16+.
What are the key properties of (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
(E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 772.67 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 90364105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).