[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid

C25H20N6O5 — CID 152642129

IUPAC[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C25H20N6O5/c1-35-20-12-15(29-24(32)33)11-17(13-20)31-23-21(22(26)27-14-28-23)30(25(31)34)16-7-9-19(10-8-16)36-18-5-3-2-4-6-18/h2-14,29H,1H3,(H,32,33)(H2,26,27,28)
InChIKeyZFUIIAVORPMSMO-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.04
Rot. Bonds6

About [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid

[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid (PubChem CID 152642129) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
PubChem CID152642129
Molecular FormulaC25H20N6O5
Molecular Weight484.47 g/mol
Exact Mass484.15
IUPAC Name[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C25H20N6O5/c1-35-20-12-15(29-24(32)33)11-17(13-20)31-23-21(22(26)27-14-28-23)30(25(31)34)16-7-9-19(10-8-16)36-18-5-3-2-4-6-18/h2-14,29H,1H3,(H,32,33)(H2,26,27,28)
InChIKeyZFUIIAVORPMSMO-UHFFFAOYSA-N
XLogP4.04
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide
CID 123544432
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
CID 154061145
6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one
CID 174809007
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 154061144
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylhex-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;hydrochloride
CID 161032256
6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid
CID 159483674
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 134354625
CID 161126816
CID 161126816
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid?
The IUPAC name of [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid (CID 152642129) is [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid.
What is the SMILES notation for [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid?
The canonical SMILES for [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid is COc1cc(NC(=O)O)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid?
The InChIKey is ZFUIIAVORPMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-35-20-12-15(29-24(32)33)11-17(13-20)31-23-21(22(26)27-14-28-23)30(25(31)34)16-7-9-19(10-8-16)36-18-5-3-2-4-6-18/h2-14,29H,1H3,(H,32,33)(H2,26,27,28).
What are the key properties of [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid?
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid has a molecular weight of 484.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid is sourced from PubChem (CID 152642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).