2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid

C75H87N17O8 — CID 157308755

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
SMILESCC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27N5O3.C25H28N6O3.C24H32N6O2/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19;32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18;1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30);4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30);8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29)
InChIKeyBCUHHWXQYIVBBT-UHFFFAOYSA-N
MW1354.63 g/mol
LogP14.78
Rot. Bonds26

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid (PubChem CID 157308755) has the molecular formula C75H87N17O8 and a molecular weight of 1354.63 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
PubChem CID157308755
Molecular FormulaC75H87N17O8
Molecular Weight1354.63 g/mol
Exact Mass1353.69
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
SMILESCC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27N5O3.C25H28N6O3.C24H32N6O2/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19;32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18;1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30);4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30);8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29)
InChIKeyBCUHHWXQYIVBBT-UHFFFAOYSA-N
XLogP14.78
TPSA325.22 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.63
LogP ≤ 514.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S,6R)-6-[6-(furan-2-ylmethylamino)purin-9-yl]-4-[(4-phenylphenyl)methyl]morpholin-2-yl]methanol
CID 49792684
2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)amino)-9H-purin-9-yl)acetic acid
CID 53317804
2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)(methyl)amino)-9H-purin-9-yl)acetic acid
CID 53317805
N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 45281105
[(2S,6R)-4-benzyl-6-[6-(furan-2-ylmethylamino)purin-9-yl]morpholin-2-yl]methyl acetate
CID 49795492
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770075
[2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 71770333
Acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770462
2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate
CID 71770708
2-N-(furan-2-ylmethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 44324550
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
CID 56595844
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
CID 56596384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid (CID 157308755) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid is CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.O=C(O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3ccccc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
The InChIKey is BCUHHWXQYIVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C25H28N6O3.C24H32N6O2/c32-22(33)16-31-17-28-23-24(31)29-26(30-25(23)34-21-9-5-2-6-10-21)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19;32-21(33)15-31-16-28-22-23(26-14-20-7-4-12-34-20)29-25(30-24(22)31)27-13-17-8-10-19(11-9-17)18-5-2-1-3-6-18;1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,32,33)(H,27,29,30);4,7-12,16,18H,1-3,5-6,13-15H2,(H,32,33)(H2,26,27,29,30);8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid has a molecular weight of 1354.63 g/mol, XLogP of 14.78, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid is sourced from PubChem (CID 157308755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).