2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid

C74H106N24O8 — CID 157121451

IUPAC2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C20H26N6O2.C19H24N6O2.C18H28N6O2.C17H28N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;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;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyAIACJSDXECFTHI-UHFFFAOYSA-N
MW1459.82 g/mol
LogP12.28
Rot. Bonds40

About 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid

2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 157121451) has the molecular formula C74H106N24O8 and a molecular weight of 1459.82 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID157121451
Molecular FormulaC74H106N24O8
Molecular Weight1459.82 g/mol
Exact Mass1458.86
IUPAC Name2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C20H26N6O2.C19H24N6O2.C18H28N6O2.C17H28N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;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;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
InChIKeyAIACJSDXECFTHI-UHFFFAOYSA-N
XLogP12.28
TPSA402.26 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.82
LogP ≤ 512.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-(2-((4-cyclohexylbenzyl)amino)-6-(cyclopentylamino)-9H-purin-9-yl)acetic acid
CID 53317806
2-(6-(benzyl(methyl)amino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53320332
2-(6-(benzylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320434
2-(6-(cyclohexylamino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53317807
2-(6-(benzyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53319028
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-(3-methyl-2-phenylpiperidin-1-yl)-7h-purine-2-carboxylic acid
CID 90325048
(2R)-2-[[6-(benzylamino)-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
CID 164969185
(2R)-2-[[6-[(3-chlorophenyl)methylamino]-9-cyclopentylpurin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3,4-difluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[(3-fluorophenyl)methylamino]purin-2-yl]amino]butanoic acid;(2R)-2-[[9-cyclopentyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butanoic acid
CID 164991802
tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);dihexafluorophosphate
CID 139198539
CID 168320128
CID 168320128
CID 168327078
CID 168327078
dioxidanium;tetrakis(9-benzyl-N-methoxypurin-6-amine);cadmium(2+);methanol;dinitrate
CID 168354168

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid (CID 157121451) is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid is CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NC2CCCCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is AIACJSDXECFTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.C19H24N6O2.C18H28N6O2.C17H28N6O2/c1-3-4-8-11-21-20-23-18(25(2)12-15-9-6-5-7-10-15)17-19(24-20)26(14-22-17)13-16(27)28;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27;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;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,27,28)(H,21,23,24);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24);12-13H,2-11H2,1H3,(H,25,26)(H2,19,21,22,23);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21).
What are the key properties of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid?
2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 1459.82 g/mol, XLogP of 12.28, 40 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(cyclohexylamino)-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 157121451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).