2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid

C88H114N24O11 — CID 158169824

IUPAC2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
SMILESC=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O.CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H34N6O2.C24H28N6O4.C24H30N6O3.C15H22N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19;31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16;31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30);6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33);6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28);4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20)
InChIKeyFXHUHBBHRZKFJW-UHFFFAOYSA-N
MW1684.04 g/mol
LogP13.59
Rot. Bonds33

About 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid (PubChem CID 158169824) has the molecular formula C88H114N24O11 and a molecular weight of 1684.04 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
PubChem CID158169824
Molecular FormulaC88H114N24O11
Molecular Weight1684.04 g/mol
Exact Mass1682.91
IUPAC Name2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid
SMILESC=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O.CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H34N6O2.C24H28N6O4.C24H30N6O3.C15H22N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19;31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16;31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30);6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33);6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28);4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20)
InChIKeyFXHUHBBHRZKFJW-UHFFFAOYSA-N
XLogP13.59
TPSA437.79 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.04
LogP ≤ 513.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(6-(benzylamino)-2-(4-cyclohexylbenzamido)-9H-purin-9-yl)acetic acid
CID 53316473
2-(2-(4-cyclohexylbenzamido)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53325722
Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
3-[2-[(4-Cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
CID 67123173
2-[2-[(4-Cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
CID 67123176
Ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123208
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-(2-phenylethyl)benzamide;[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 69850793
2-[6-(Butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
CID 70651957
Ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 70652477
Ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
CID 70652479
Ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 70652493
Ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 70652499

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid (CID 158169824) is 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid is C=CCNc1nc(NCCCCC)nc2c1ncn2CC(=O)O.CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
The InChIKey is FXHUHBBHRZKFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2.C24H28N6O4.C24H30N6O3.C15H22N6O2/c1-17(2)12-13-26-23-22-24(31(16-28-22)15-21(32)33)30-25(29-23)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19;31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16;31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-3-5-6-8-17-15-19-13(16-7-4-2)12-14(20-15)21(10-18-12)9-11(22)23/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,32,33)(H2,26,27,29,30);6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33);6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28);4,10H,2-3,5-9H2,1H3,(H,22,23)(H2,16,17,19,20).
What are the key properties of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid has a molecular weight of 1684.04 g/mol, XLogP of 13.59, 33 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-(pentylamino)-6-(prop-2-enylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 158169824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).