(E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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

C37H35N11O3S — CID 90364083

About (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 90364083) has the molecular formula C37H35N11O3S and a molecular weight of 713.83 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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: 90364083
• Molecular Formula: C37H35N11O3S
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.26
• IUPAC Name: (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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
• SMILES: CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ccn[nH]5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1
• InChI: InChI=1S/C37H35N11O3S/c1-46-11-13-47(14-12-46)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)36(49)40-8-2-10-48-35-33(34(39)41-21-42-35)44-37(48)52-32-19-31-30(50-22-51-31)18-28(32)29-7-9-43-45-29/h3-7,9,15-19,21H,2,8,10-14,22H2,1H3,(H,40,49)(H,43,45)(H2,39,41,42)/b26-16+
• InChIKey: BBCAXSQUTBQSSV-WGOQTCKBSA-N
• XLogP: 4.70
• TPSA: 176.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 90364083) is (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-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-c5ccn[nH]5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.

What is the InChIKey of (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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 BBCAXSQUTBQSSV-WGOQTCKBSA-N. The full InChI is InChI=1S/C37H35N11O3S/c1-46-11-13-47(14-12-46)27-6-5-24-15-23(3-4-25(24)17-27)16-26(20-38)36(49)40-8-2-10-48-35-33(34(39)41-21-42-35)44-37(48)52-32-19-31-30(50-22-51-31)18-28(32)29-7-9-43-45-29/h3-7,9,15-19,21H,2,8,10-14,22H2,1H3,(H,40,49)(H,43,45)(H2,39,41,42)/b26-16+.

What are the key properties of (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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-(1H-pyrazol-5-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 713.83 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-8-[[6-(1H-pyrazol-5-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 90364083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).