(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

C37H34N10O3S2 — CID 90364081

IUPAC(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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-c5nccs5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C37H34N10O3S2/c1-45-10-12-46(13-11-45)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)35(48)40-7-2-9-47-34-32(33(39)42-21-43-34)44-37(47)52-31-19-30-29(49-22-50-30)18-28(31)36-41-8-14-51-36/h3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)/b26-16+
InChIKeyIUIXUHJXLNSCBV-WGOQTCKBSA-N
MW730.88 g/mol
LogP5.43
Rot. Bonds10

About (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 90364081) has the molecular formula C37H34N10O3S2 and a molecular weight of 730.88 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
PubChem CID90364081
Molecular FormulaC37H34N10O3S2
Molecular Weight730.88 g/mol
Exact Mass730.23
IUPAC Name(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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-c5nccs5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C37H34N10O3S2/c1-45-10-12-46(13-11-45)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)35(48)40-7-2-9-47-34-32(33(39)42-21-43-34)44-37(47)52-31-19-30-29(49-22-50-30)18-28(31)36-41-8-14-51-36/h3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)/b26-16+
InChIKeyIUIXUHJXLNSCBV-WGOQTCKBSA-N
XLogP5.43
TPSA160.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 90364081) is (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-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-c5nccs5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
The InChIKey is IUIXUHJXLNSCBV-WGOQTCKBSA-N. The full InChI is InChI=1S/C37H34N10O3S2/c1-45-10-12-46(13-11-45)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)35(48)40-7-2-9-47-34-32(33(39)42-21-43-34)44-37(47)52-31-19-30-29(49-22-50-30)18-28(31)36-41-8-14-51-36/h3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)/b26-16+.
What are the key properties of (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?
(E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 730.88 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 90364081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).