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

C62H76N18O10 — CID 157317871

IUPAC2-[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
SMILESCCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26N6O5.C20H26N6O2.C16H24N6O3/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyBDUYCZYZCSVARS-UHFFFAOYSA-N
MW1233.41 g/mol
LogP9.77
Rot. Bonds27

About 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

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 (PubChem CID 157317871) has the molecular formula C62H76N18O10 and a molecular weight of 1233.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157317871
Molecular FormulaC62H76N18O10
Molecular Weight1233.41 g/mol
Exact Mass1232.60
IUPAC Name2-[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
SMILESCCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26N6O5.C20H26N6O2.C16H24N6O3/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyBDUYCZYZCSVARS-UHFFFAOYSA-N
XLogP9.77
TPSA346.87 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.41
LogP ≤ 59.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(2-((4-cyclohexylbenzyl)amino)-6-(3-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53320438
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53316471
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 71770208
[2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 71770458
Acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 71770582
1-[3-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 69299160
[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
CID 87772135
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
CID 56595751
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
CID 56595800
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-nitrophenoxy)purin-9-yl]acetate
CID 56595894
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 56595895
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is BDUYCZYZCSVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5.C20H26N6O2.C16H24N6O3/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30);5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);11H,2-10H2,1H3,(H,23,24)(H,17,19,20).
What are the key properties of 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?
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 has a molecular weight of 1233.41 g/mol, XLogP of 9.77, 27 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157317871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).