(E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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

C151H140N38O15S5 — CID 159886357

About (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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

(E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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 159886357) has the molecular formula C151H140N38O15S5 and a molecular weight of 2887.37 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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: 159886357
• Molecular Formula: C151H140N38O15S5
• Molecular Weight: 2887.37 g/mol
• Exact Mass: 2885.00
• IUPAC Name: (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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
• SMILES: CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ccco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ncco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5nccs5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(=O)/C(C#N)=C/c2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1
• InChI: InChI=1S/C39H37N9O4S.C38H35N9O4S.C37H34N10O4S.C37H34N10O3S2/c1-24-4-9-31(52-24)30-19-32-33(51-23-50-32)20-34(30)53-39-45-35-36(41)43-22-44-37(35)48(39)11-3-10-42-38(49)28(21-40)17-25-5-6-27-18-29(8-7-26(27)16-25)47-14-12-46(2)13-15-47;1-45-11-13-46(14-12-45)28-8-7-25-16-24(5-6-26(25)18-28)17-27(21-39)37(48)41-9-3-10-47-36-34(35(40)42-22-43-36)44-38(47)52-33-20-32-31(50-23-51-32)19-29(33)30-4-2-15-49-30;1-45-10-12-46(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(50-22-51-30)18-28(31)36-41-8-14-49-36;1-45-10-12-46(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/h4-9,16-20,22H,3,10-15,23H2,1-2H3,(H,42,49)(H2,41,43,44);2,4-8,15-20,22H,3,9-14,23H2,1H3,(H,41,48)(H2,40,42,43);2*3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)/b28-17+;27-17+;2*26-16+
• InChIKey: NUENTADUBCGWKP-ZSHPZCLKSA-N
• XLogP: 21.83
• TPSA: 655.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 40
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2887.37
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

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-(furan-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-(5-methylfuran-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-oxazol-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?

The IUPAC name of (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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 (CID 159886357) is (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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.

What is the SMILES notation for (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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?

The canonical SMILES for (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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 is CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ccco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5ncco5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5-c5nccs5)OCO6)nc5c(N)ncnc54)ccc3c2)CC1.Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(=O)/C(C#N)=C/c2ccc4cc(N5CCN(C)CC5)ccc4c2)OCO3)o1.

What is the InChIKey of (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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?

The InChIKey is NUENTADUBCGWKP-ZSHPZCLKSA-N. The full InChI is InChI=1S/C39H37N9O4S.C38H35N9O4S.C37H34N10O4S.C37H34N10O3S2/c1-24-4-9-31(52-24)30-19-32-33(51-23-50-32)20-34(30)53-39-45-35-36(41)43-22-44-37(35)48(39)11-3-10-42-38(49)28(21-40)17-25-5-6-27-18-29(8-7-26(27)16-25)47-14-12-46(2)13-15-47;1-45-11-13-46(14-12-45)28-8-7-25-16-24(5-6-26(25)18-28)17-27(21-39)37(48)41-9-3-10-47-36-34(35(40)42-22-43-36)44-38(47)52-33-20-32-31(50-23-51-32)19-29(33)30-4-2-15-49-30;1-45-10-12-46(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(50-22-51-30)18-28(31)36-41-8-14-49-36;1-45-10-12-46(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/h4-9,16-20,22H,3,10-15,23H2,1-2H3,(H,42,49)(H2,41,43,44);2,4-8,15-20,22H,3,9-14,23H2,1H3,(H,41,48)(H2,40,42,43);2*3-6,8,14-19,21H,2,7,9-13,22H2,1H3,(H,40,48)(H2,39,42,43)/b28-17+;27-17+;2*26-16+.

What are the key properties of (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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?

(E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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 2887.37 g/mol, XLogP of 21.83, 40 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-8-[[6-(furan-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-(5-methylfuran-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-oxazol-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 is sourced from PubChem (CID 159886357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).