2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid

C87H100BrFN22O10 — CID 158128880

IUPAC2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26BrN5O3.C26H26FN5O3.C18H22N6O2.C17H26N6O2/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31);6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31);4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,25,26)(H2,19,21,22,23);11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22)
InChIKeyFSNFCJCWMYNPHI-UHFFFAOYSA-N
MW1712.80 g/mol
LogP17.75
Rot. Bonds34

About 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid

2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 158128880) has the molecular formula C87H100BrFN22O10 and a molecular weight of 1712.80 g/mol. Its IUPAC name is 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID158128880
Molecular FormulaC87H100BrFN22O10
Molecular Weight1712.80 g/mol
Exact Mass1710.72
IUPAC Name2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26BrN5O3.C26H26FN5O3.C18H22N6O2.C17H26N6O2/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31);6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31);4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,25,26)(H2,19,21,22,23);11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22)
InChIKeyFSNFCJCWMYNPHI-UHFFFAOYSA-N
XLogP17.75
TPSA414.24 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.80
LogP ≤ 517.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-(6-(3-bromophenoxy)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53321741
2-[2-[(4-Cyclohexylphenyl)methylamino]-6-[3-(methylidene-lambda3-bromanyl)phenoxy]purin-9-yl]acetic acid
CID 144302662
2-[6-(Cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
CID 157058967
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
CID 157244453
2-[6-[Benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157317871
2-[6-(Benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 157320113
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid
CID 157333898
2-[6-(3-Bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 157353021
2-[6-(3-Bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate
CID 157423622
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
CID 157460147
2-[6-Anilino-2-(pentylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 157496327
2-[6-(3-Bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(propylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(oxan-4-ylamino)purin-9-yl]acetic acid
CID 157572824

Frequently Asked Questions

What is the IUPAC name of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 158128880) is 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(NC2CCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(Nc2ccccc2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is FSNFCJCWMYNPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O3.C26H26FN5O3.C18H22N6O2.C17H26N6O2/c27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-2-3-7-10-19-18-22-16(21-13-8-5-4-6-9-13)15-17(23-18)24(12-20-15)11-14(25)26;1-2-3-6-9-18-17-21-15(20-12-7-4-5-8-12)14-16(22-17)23(11-19-14)10-13(24)25/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31);6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31);4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,25,26)(H2,19,21,22,23);11-12H,2-10H2,1H3,(H,24,25)(H2,18,20,21,22).
What are the key properties of 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 1712.80 g/mol, XLogP of 17.75, 34 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[6-(cyclopentylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 158128880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).