(E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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

C38H35N9O4S — CID 90364099

IUPAC(E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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(cc5-c5ncco5)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C38H35N9O4S/c1-45-12-14-46(15-13-45)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)36(48)42-8-2-11-47-30-7-9-41-35(40)34(30)44-38(47)52-33-21-32-31(50-23-51-32)20-29(33)37-43-10-16-49-37/h3-7,9-10,16-21H,2,8,11-15,23H2,1H3,(H2,40,41)(H,42,48)/b27-18+
InChIKeyIQCNXSCCYGKOOC-OVVQPSECSA-N
MW713.82 g/mol
LogP5.57
Rot. Bonds10

About (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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 90364099) has the molecular formula C38H35N9O4S and a molecular weight of 713.82 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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 CID90364099
Molecular FormulaC38H35N9O4S
Molecular Weight713.82 g/mol
Exact Mass713.25
IUPAC Name(E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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(cc5-c5ncco5)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C38H35N9O4S/c1-45-12-14-46(15-13-45)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)36(48)42-8-2-11-47-30-7-9-41-35(40)34(30)44-38(47)52-33-21-32-31(50-23-51-32)20-29(33)37-43-10-16-49-37/h3-7,9-10,16-21H,2,8,11-15,23H2,1H3,(H2,40,41)(H,42,48)/b27-18+
InChIKeyIQCNXSCCYGKOOC-OVVQPSECSA-N
XLogP5.57
TPSA160.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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 90364099) is (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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(cc5-c5ncco5)OCO6)nc5c(N)nccc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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 IQCNXSCCYGKOOC-OVVQPSECSA-N. The full InChI is InChI=1S/C38H35N9O4S/c1-45-12-14-46(15-13-45)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)36(48)42-8-2-11-47-30-7-9-41-35(40)34(30)44-38(47)52-33-21-32-31(50-23-51-32)20-29(33)37-43-10-16-49-37/h3-7,9-10,16-21H,2,8,11-15,23H2,1H3,(H2,40,41)(H,42,48)/b27-18+.
What are the key properties of (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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-(1,3-oxazol-2-yl)-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 713.82 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-amino-2-[[6-(1,3-oxazol-2-yl)-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 90364099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).