(E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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

C40H38N8O4S — CID 90364170

IUPAC(E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCNC(=O)/C(C#N)=C/c2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1
InChIInChI=1S/C40H38N8O4S/c1-25-4-9-33(52-25)31-21-34-35(51-24-50-34)22-36(31)53-40-45-37-32(10-12-43-38(37)42)48(40)13-3-11-44-39(49)29(23-41)19-26-5-6-28-20-30(8-7-27(28)18-26)47-16-14-46(2)15-17-47/h4-10,12,18-22H,3,11,13-17,24H2,1-2H3,(H2,42,43)(H,44,49)/b29-19+
InChIKeyZFHUAACIDXHTKS-VUTHCHCSSA-N
MW726.86 g/mol
LogP6.48
Rot. Bonds10

About (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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-(5-methylfuran-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 90364170) has the molecular formula C40H38N8O4S and a molecular weight of 726.86 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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-(5-methylfuran-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 CID90364170
Molecular FormulaC40H38N8O4S
Molecular Weight726.86 g/mol
Exact Mass726.27
IUPAC Name(E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCNC(=O)/C(C#N)=C/c2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1
InChIInChI=1S/C40H38N8O4S/c1-25-4-9-33(52-25)31-21-34-35(51-24-50-34)22-36(31)53-40-45-37-32(10-12-43-38(37)42)48(40)13-3-11-44-39(49)29(23-41)19-26-5-6-28-20-30(8-7-27(28)18-26)47-16-14-46(2)15-17-47/h4-10,12,18-22H,3,11,13-17,24H2,1-2H3,(H2,42,43)(H,44,49)/b29-19+
InChIKeyZFHUAACIDXHTKS-VUTHCHCSSA-N
XLogP6.48
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 56.48
H-Bond Donors ≤ 52
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-(5-methylfuran-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-(5-methylfuran-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-(5-methylfuran-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 90364170) is (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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-(5-methylfuran-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-(5-methylfuran-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 Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCNC(=O)/C(C#N)=C/c2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1.
What is the InChIKey of (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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 ZFHUAACIDXHTKS-VUTHCHCSSA-N. The full InChI is InChI=1S/C40H38N8O4S/c1-25-4-9-33(52-25)31-21-34-35(51-24-50-34)22-36(31)53-40-45-37-32(10-12-43-38(37)42)48(40)13-3-11-44-39(49)29(23-41)19-26-5-6-28-20-30(8-7-27(28)18-26)47-16-14-46(2)15-17-47/h4-10,12,18-22H,3,11,13-17,24H2,1-2H3,(H2,42,43)(H,44,49)/b29-19+.
What are the key properties of (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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-(5-methylfuran-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 726.86 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-amino-2-[[6-(5-methylfuran-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 90364170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).