2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C87H112BN21O7 — CID 158545304

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccoc4)cc3)nc(NC3CCC(N)CC3)nc21.CCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.OB(O)c1ccoc1
InChIInChI=1S/C31H43N7O.C27H33N7O2.C25H31N7O.C4H5BO3/c1-5-16-37(17-6-2)27-13-11-26(12-14-27)34-31-35-29(28-30(36-31)38(21-33-28)22(3)4)32-19-23-7-9-24(10-8-23)25-15-18-39-20-25;1-17(2)34-16-29-24-25(28-14-19-4-6-20(7-5-19)21-12-13-36-15-21)32-27(33-26(24)34)31-23-10-8-22(9-11-23)30-18(3)35;1-16(2)32-15-28-22-23(27-13-17-3-5-18(6-4-17)19-11-12-33-14-19)30-25(31-24(22)32)29-21-9-7-20(26)8-10-21;6-5(7)4-1-2-8-3-4/h7-10,15,18,20-22,26-27H,5-6,11-14,16-17,19H2,1-4H3,(H2,32,34,35,36);4-7,12-13,15-17,22-23H,8-11,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);3-6,11-12,14-16,20-21H,7-10,13,26H2,1-2H3,(H2,27,29,30,31);1-3,6-7H
InChIKeyHPAOMMKRSZJYAA-UHFFFAOYSA-N
MW1574.80 g/mol
LogP16.18
Rot. Bonds28

About 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 158545304) has the molecular formula C87H112BN21O7 and a molecular weight of 1574.80 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID158545304
Molecular FormulaC87H112BN21O7
Molecular Weight1574.80 g/mol
Exact Mass1573.91
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccoc4)cc3)nc(NC3CCC(N)CC3)nc21.CCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.OB(O)c1ccoc1
InChIInChI=1S/C31H43N7O.C27H33N7O2.C25H31N7O.C4H5BO3/c1-5-16-37(17-6-2)27-13-11-26(12-14-27)34-31-35-29(28-30(36-31)38(21-33-28)22(3)4)32-19-23-7-9-24(10-8-23)25-15-18-39-20-25;1-17(2)34-16-29-24-25(28-14-19-4-6-20(7-5-19)21-12-13-36-15-21)32-27(33-26(24)34)31-23-10-8-22(9-11-23)30-18(3)35;1-16(2)32-15-28-22-23(27-13-17-3-5-18(6-4-17)19-11-12-33-14-19)30-25(31-24(22)32)29-21-9-7-20(26)8-10-21;6-5(7)4-1-2-8-3-4/h7-10,15,18,20-22,26-27H,5-6,11-14,16-17,19H2,1-4H3,(H2,32,34,35,36);4-7,12-13,15-17,22-23H,8-11,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);3-6,11-12,14-16,20-21H,7-10,13,26H2,1-2H3,(H2,27,29,30,31);1-3,6-7H
InChIKeyHPAOMMKRSZJYAA-UHFFFAOYSA-N
XLogP16.18
TPSA354.36 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001574.80
LogP ≤ 516.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 158545304) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccoc4)cc3)nc(NC3CCC(N)CC3)nc21.CCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.OB(O)c1ccoc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is HPAOMMKRSZJYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O.C27H33N7O2.C25H31N7O.C4H5BO3/c1-5-16-37(17-6-2)27-13-11-26(12-14-27)34-31-35-29(28-30(36-31)38(21-33-28)22(3)4)32-19-23-7-9-24(10-8-23)25-15-18-39-20-25;1-17(2)34-16-29-24-25(28-14-19-4-6-20(7-5-19)21-12-13-36-15-21)32-27(33-26(24)34)31-23-10-8-22(9-11-23)30-18(3)35;1-16(2)32-15-28-22-23(27-13-17-3-5-18(6-4-17)19-11-12-33-14-19)30-25(31-24(22)32)29-21-9-7-20(26)8-10-21;6-5(7)4-1-2-8-3-4/h7-10,15,18,20-22,26-27H,5-6,11-14,16-17,19H2,1-4H3,(H2,32,34,35,36);4-7,12-13,15-17,22-23H,8-11,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);3-6,11-12,14-16,20-21H,7-10,13,26H2,1-2H3,(H2,27,29,30,31);1-3,6-7H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 1574.80 g/mol, XLogP of 16.18, 28 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(dipropylamino)cyclohexyl]-6-N-[[4-(furan-3-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;furan-3-ylboronic acid;N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 158545304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).