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

C35H35N9O3S — CID 90364084

IUPAC(E)-N-[3-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2
InChIInChI=1S/C35H35N9O3S/c1-22-14-28-29(47-21-46-28)18-30(22)48-35-41-31-32(37)39-20-40-33(31)44(35)9-3-8-38-34(45)26(19-36)16-23-4-5-25-17-27(7-6-24(25)15-23)43-12-10-42(2)11-13-43/h4-7,14-18,20H,3,8-13,21H2,1-2H3,(H,38,45)(H2,37,39,40)/b26-16+
InChIKeyOIGSQCXQYARTCO-WGOQTCKBSA-N
MW661.79 g/mol
LogP4.62
Rot. Bonds9

About (E)-N-[3-[6-amino-8-[(6-methyl-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-methyl-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 90364084) has the molecular formula C35H35N9O3S and a molecular weight of 661.79 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[(6-methyl-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-methyl-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 CID90364084
Molecular FormulaC35H35N9O3S
Molecular Weight661.79 g/mol
Exact Mass661.26
IUPAC Name(E)-N-[3-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2
InChIInChI=1S/C35H35N9O3S/c1-22-14-28-29(47-21-46-28)18-30(22)48-35-41-31-32(37)39-20-40-33(31)44(35)9-3-8-38-34(45)26(19-36)16-23-4-5-25-17-27(7-6-24(25)15-23)43-12-10-42(2)11-13-43/h4-7,14-18,20H,3,8-13,21H2,1-2H3,(H,38,45)(H2,37,39,40)/b26-16+
InChIKeyOIGSQCXQYARTCO-WGOQTCKBSA-N
XLogP4.62
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 54.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-8-[(6-methyl-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-methyl-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 90364084) is (E)-N-[3-[6-amino-8-[(6-methyl-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-methyl-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-methyl-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 Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(=O)/C(C#N)=C/c1ccc3cc(N4CCN(C)CC4)ccc3c1)OCO2.
What is the InChIKey of (E)-N-[3-[6-amino-8-[(6-methyl-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 OIGSQCXQYARTCO-WGOQTCKBSA-N. The full InChI is InChI=1S/C35H35N9O3S/c1-22-14-28-29(47-21-46-28)18-30(22)48-35-41-31-32(37)39-20-40-33(31)44(35)9-3-8-38-34(45)26(19-36)16-23-4-5-25-17-27(7-6-24(25)15-23)43-12-10-42(2)11-13-43/h4-7,14-18,20H,3,8-13,21H2,1-2H3,(H,38,45)(H2,37,39,40)/b26-16+.
What are the key properties of (E)-N-[3-[6-amino-8-[(6-methyl-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-methyl-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 661.79 g/mol, XLogP of 4.62, 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-methyl-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 90364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).