(E)-N-[3-[4-amino-2-[(6-methyl-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

C36H36N8O3S — CID 90364090

IUPAC(E)-N-[3-[4-amino-2-[(6-methyl-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
SMILESCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2
InChIInChI=1S/C36H36N8O3S/c1-23-16-30-31(47-22-46-30)20-32(23)48-36-41-33-29(8-10-39-34(33)38)44(36)11-3-9-40-35(45)27(21-37)18-24-4-5-26-19-28(7-6-25(26)17-24)43-14-12-42(2)13-15-43/h4-8,10,16-20H,3,9,11-15,22H2,1-2H3,(H2,38,39)(H,40,45)/b27-18+
InChIKeyRDFXNTOCUDHNBA-OVVQPSECSA-N
MW660.80 g/mol
LogP5.22
Rot. Bonds9

About (E)-N-[3-[4-amino-2-[(6-methyl-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-methyl-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 90364090) has the molecular formula C36H36N8O3S and a molecular weight of 660.80 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[(6-methyl-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-methyl-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 CID90364090
Molecular FormulaC36H36N8O3S
Molecular Weight660.80 g/mol
Exact Mass660.26
IUPAC Name(E)-N-[3-[4-amino-2-[(6-methyl-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
SMILESCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2
InChIInChI=1S/C36H36N8O3S/c1-23-16-30-31(47-22-46-30)20-32(23)48-36-41-33-29(8-10-39-34(33)38)44(36)11-3-9-40-35(45)27(21-37)18-24-4-5-26-19-28(7-6-25(26)17-24)43-14-12-42(2)13-15-43/h4-8,10,16-20H,3,9,11-15,22H2,1-2H3,(H2,38,39)(H,40,45)/b27-18+
InChIKeyRDFXNTOCUDHNBA-OVVQPSECSA-N
XLogP5.22
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 55.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-amino-2-[(6-methyl-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-methyl-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 90364090) is (E)-N-[3-[4-amino-2-[(6-methyl-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-methyl-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-methyl-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 Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2.
What is the InChIKey of (E)-N-[3-[4-amino-2-[(6-methyl-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 RDFXNTOCUDHNBA-OVVQPSECSA-N. The full InChI is InChI=1S/C36H36N8O3S/c1-23-16-30-31(47-22-46-30)20-32(23)48-36-41-33-29(8-10-39-34(33)38)44(36)11-3-9-40-35(45)27(21-37)18-24-4-5-26-19-28(7-6-25(26)17-24)43-14-12-42(2)13-15-43/h4-8,10,16-20H,3,9,11-15,22H2,1-2H3,(H2,38,39)(H,40,45)/b27-18+.
What are the key properties of (E)-N-[3-[4-amino-2-[(6-methyl-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-methyl-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 660.80 g/mol, XLogP of 5.22, 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-methyl-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 90364090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).