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

C34H32IN9O3S — CID 90364088

IUPAC(E)-N-[3-[6-amino-8-[(6-iodo-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(cc5I)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C34H32IN9O3S/c1-42-9-11-43(12-10-42)25-6-5-22-13-21(3-4-23(22)15-25)14-24(18-36)33(45)38-7-2-8-44-32-30(31(37)39-19-40-32)41-34(44)48-29-17-28-27(16-26(29)35)46-20-47-28/h3-6,13-17,19H,2,7-12,20H2,1H3,(H,38,45)(H2,37,39,40)/b24-14+
InChIKeyKDSFDODBZCWHFU-ZVHZXABRSA-N
MW773.66 g/mol
LogP4.91
Rot. Bonds9

About (E)-N-[3-[6-amino-8-[(6-iodo-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-iodo-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 90364088) has the molecular formula C34H32IN9O3S and a molecular weight of 773.66 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[(6-iodo-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-iodo-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 CID90364088
Molecular FormulaC34H32IN9O3S
Molecular Weight773.66 g/mol
Exact Mass773.14
IUPAC Name(E)-N-[3-[6-amino-8-[(6-iodo-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(cc5I)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C34H32IN9O3S/c1-42-9-11-43(12-10-42)25-6-5-22-13-21(3-4-23(22)15-25)14-24(18-36)33(45)38-7-2-8-44-32-30(31(37)39-19-40-32)41-34(44)48-29-17-28-27(16-26(29)35)46-20-47-28/h3-6,13-17,19H,2,7-12,20H2,1H3,(H,38,45)(H2,37,39,40)/b24-14+
InChIKeyKDSFDODBZCWHFU-ZVHZXABRSA-N
XLogP4.91
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.66
LogP ≤ 54.91
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': 'iodine', '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-[6-amino-8-[(6-iodo-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-iodo-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 90364088) is (E)-N-[3-[6-amino-8-[(6-iodo-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-iodo-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-iodo-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(cc5I)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[6-amino-8-[(6-iodo-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 KDSFDODBZCWHFU-ZVHZXABRSA-N. The full InChI is InChI=1S/C34H32IN9O3S/c1-42-9-11-43(12-10-42)25-6-5-22-13-21(3-4-23(22)15-25)14-24(18-36)33(45)38-7-2-8-44-32-30(31(37)39-19-40-32)41-34(44)48-29-17-28-27(16-26(29)35)46-20-47-28/h3-6,13-17,19H,2,7-12,20H2,1H3,(H,38,45)(H2,37,39,40)/b24-14+.
What are the key properties of (E)-N-[3-[6-amino-8-[(6-iodo-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-iodo-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 773.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-8-[(6-iodo-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 90364088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).