(E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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

C38H36N10O3S — CID 90364102

IUPAC(E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-c5ccn[nH]5)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C38H36N10O3S/c1-46-13-15-47(16-14-46)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)37(49)42-9-2-12-48-31-8-10-41-36(40)35(31)44-38(48)52-34-21-33-32(50-23-51-33)20-29(34)30-7-11-43-45-30/h3-8,10-11,17-21H,2,9,12-16,23H2,1H3,(H2,40,41)(H,42,49)(H,43,45)/b27-18+
InChIKeyGFHLYPNKUZNIMD-OVVQPSECSA-N
MW712.84 g/mol
LogP5.30
Rot. Bonds10

About (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 90364102) has the molecular formula C38H36N10O3S and a molecular weight of 712.84 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 CID90364102
Molecular FormulaC38H36N10O3S
Molecular Weight712.84 g/mol
Exact Mass712.27
IUPAC Name(E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-c5ccn[nH]5)OCO6)nc5c(N)nccc54)ccc3c2)CC1
InChIInChI=1S/C38H36N10O3S/c1-46-13-15-47(16-14-46)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)37(49)42-9-2-12-48-31-8-10-41-36(40)35(31)44-38(48)52-34-21-33-32(50-23-51-33)20-29(34)30-7-11-43-45-30/h3-8,10-11,17-21H,2,9,12-16,23H2,1H3,(H2,40,41)(H,42,49)(H,43,45)/b27-18+
InChIKeyGFHLYPNKUZNIMD-OVVQPSECSA-N
XLogP5.30
TPSA163.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-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 90364102) is (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-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-c5ccn[nH]5)OCO6)nc5c(N)nccc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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 GFHLYPNKUZNIMD-OVVQPSECSA-N. The full InChI is InChI=1S/C38H36N10O3S/c1-46-13-15-47(16-14-46)28-6-5-25-17-24(3-4-26(25)19-28)18-27(22-39)37(49)42-9-2-12-48-31-8-10-41-36(40)35(31)44-38(48)52-34-21-33-32(50-23-51-33)20-29(34)30-7-11-43-45-30/h3-8,10-11,17-21H,2,9,12-16,23H2,1H3,(H2,40,41)(H,42,49)(H,43,45)/b27-18+.
What are the key properties of (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 712.84 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-amino-2-[[6-(1H-pyrazol-5-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 90364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).