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

C36H38N10O3S — CID 90364087

IUPAC(E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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(cc5N(C)C)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C36H38N10O3S/c1-43(2)28-18-29-30(49-22-48-29)19-31(28)50-36-42-32-33(38)40-21-41-34(32)46(36)10-4-9-39-35(47)26(20-37)16-23-5-6-25-17-27(8-7-24(25)15-23)45-13-11-44(3)12-14-45/h5-8,15-19,21H,4,9-14,22H2,1-3H3,(H,39,47)(H2,38,40,41)/b26-16+
InChIKeyYYLHKUNDBAVZQH-WGOQTCKBSA-N
MW690.83 g/mol
LogP4.37
Rot. Bonds10

About (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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 90364087) has the molecular formula C36H38N10O3S and a molecular weight of 690.83 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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 CID90364087
Molecular FormulaC36H38N10O3S
Molecular Weight690.83 g/mol
Exact Mass690.28
IUPAC Name(E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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(cc5N(C)C)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
InChIInChI=1S/C36H38N10O3S/c1-43(2)28-18-29-30(49-22-48-29)19-31(28)50-36-42-32-33(38)40-21-41-34(32)46(36)10-4-9-39-35(47)26(20-37)16-23-5-6-25-17-27(8-7-24(25)15-23)45-13-11-44(3)12-14-45/h5-8,15-19,21H,4,9-14,22H2,1-3H3,(H,39,47)(H2,38,40,41)/b26-16+
InChIKeyYYLHKUNDBAVZQH-WGOQTCKBSA-N
XLogP4.37
TPSA150.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(dimethylamino)-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-(dimethylamino)-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 90364087) is (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(cc5N(C)C)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.
What is the InChIKey of (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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 YYLHKUNDBAVZQH-WGOQTCKBSA-N. The full InChI is InChI=1S/C36H38N10O3S/c1-43(2)28-18-29-30(49-22-48-29)19-31(28)50-36-42-32-33(38)40-21-41-34(32)46(36)10-4-9-39-35(47)26(20-37)16-23-5-6-25-17-27(8-7-24(25)15-23)45-13-11-44(3)12-14-45/h5-8,15-19,21H,4,9-14,22H2,1-3H3,(H,39,47)(H2,38,40,41)/b26-16+.
What are the key properties of (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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-(dimethylamino)-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 690.83 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-8-[[6-(dimethylamino)-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 90364087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).