2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide

C80H103IN21O- — CID 158840040

IUPAC2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)CN.CC(C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21.[CH2-]I
InChIInChI=1S/C26H31N7O.C25H30N6.C24H29N7.C4H11N.CH2I/c1-17(2)33-16-29-23-24(31-26(32-25(23)33)28-14-18(3)30-19(4)34)27-15-20-10-12-22(13-11-20)21-8-6-5-7-9-21;1-17(2)14-27-25-29-23(22-24(30-25)31(16-28-22)18(3)4)26-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20;1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19;1-4(2)3-5;1-2/h5-13,16-18H,14-15H2,1-4H3,(H,30,34)(H2,27,28,31,32);5-13,16-18H,14-15H2,1-4H3,(H2,26,27,29,30);4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30);4H,3,5H2,1-2H3;1H2/q;;;;-1/t18-;;17-;;/m0.0../s1
InChIKeyIYCVRHXXAUBWHR-JWSDHKAASA-N
MW1501.75 g/mol
LogP16.64
Rot. Bonds26

About 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide

2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide (PubChem CID 158840040) has the molecular formula C80H103IN21O- and a molecular weight of 1501.75 g/mol. Its IUPAC name is 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide
PubChem CID158840040
Molecular FormulaC80H103IN21O-
Molecular Weight1501.75 g/mol
Exact Mass1500.77
IUPAC Name2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)CN.CC(C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21.[CH2-]I
InChIInChI=1S/C26H31N7O.C25H30N6.C24H29N7.C4H11N.CH2I/c1-17(2)33-16-29-23-24(31-26(32-25(23)33)28-14-18(3)30-19(4)34)27-15-20-10-12-22(13-11-20)21-8-6-5-7-9-21;1-17(2)14-27-25-29-23(22-24(30-25)31(16-28-22)18(3)4)26-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20;1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19;1-4(2)3-5;1-2/h5-13,16-18H,14-15H2,1-4H3,(H,30,34)(H2,27,28,31,32);5-13,16-18H,14-15H2,1-4H3,(H2,26,27,29,30);4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30);4H,3,5H2,1-2H3;1H2/q;;;;-1/t18-;;17-;;/m0.0../s1
InChIKeyIYCVRHXXAUBWHR-JWSDHKAASA-N
XLogP16.64
TPSA284.12 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.75
LogP ≤ 516.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide?
The IUPAC name of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide (CID 158840040) is 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide.
What is the SMILES notation for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide?
The canonical SMILES for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide is CC(=O)N[C@@H](C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)CN.CC(C)CNc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21.[CH2-]I.
What is the InChIKey of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide?
The InChIKey is IYCVRHXXAUBWHR-JWSDHKAASA-N. The full InChI is InChI=1S/C26H31N7O.C25H30N6.C24H29N7.C4H11N.CH2I/c1-17(2)33-16-29-23-24(31-26(32-25(23)33)28-14-18(3)30-19(4)34)27-15-20-10-12-22(13-11-20)21-8-6-5-7-9-21;1-17(2)14-27-25-29-23(22-24(30-25)31(16-28-22)18(3)4)26-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20;1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19;1-4(2)3-5;1-2/h5-13,16-18H,14-15H2,1-4H3,(H,30,34)(H2,27,28,31,32);5-13,16-18H,14-15H2,1-4H3,(H2,26,27,29,30);4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30);4H,3,5H2,1-2H3;1H2/q;;;;-1/t18-;;17-;;/m0.0../s1.
What are the key properties of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide?
2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide has a molecular weight of 1501.75 g/mol, XLogP of 16.64, 26 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;iodomethane;2-methylpropan-1-amine;2-N-(2-methylpropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 158840040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).