N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide

C29H28N6O3 — CID 121403070

IUPACN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
SMILESCCCCC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C29H28N6O3/c1-3-4-13-25(36)33(2)21-9-8-10-22(18-21)35-28-26(27(30)31-19-32-28)34(29(35)37)20-14-16-24(17-15-20)38-23-11-6-5-7-12-23/h5-12,14-19H,3-4,13H2,1-2H3,(H2,30,31,32)
InChIKeyBIGWCGJQCIIAOG-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.10
Rot. Bonds8

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide (PubChem CID 121403070) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
PubChem CID121403070
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
SMILESCCCCC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C29H28N6O3/c1-3-4-13-25(36)33(2)21-9-8-10-22(18-21)35-28-26(27(30)31-19-32-28)34(29(35)37)20-14-16-24(17-15-20)38-23-11-6-5-7-12-23/h5-12,14-19H,3-4,13H2,1-2H3,(H2,30,31,32)
InChIKeyBIGWCGJQCIIAOG-UHFFFAOYSA-N
XLogP5.10
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 154061144
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
(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
3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
CID 154061145
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129
CID 161126816
CID 161126816
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-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
6-amino-9-[(4S)-12-aminododecan-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 134354625
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 159360960
3-(6-aminopurin-9-yl)-N-methyl-N-(4-phenoxyphenyl)propanamide
CID 167981929

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide?
The IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide (CID 121403070) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide.
What is the SMILES notation for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide?
The canonical SMILES for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide is CCCCC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide?
The InChIKey is BIGWCGJQCIIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-3-4-13-25(36)33(2)21-9-8-10-22(18-21)35-28-26(27(30)31-19-32-28)34(29(35)37)20-14-16-24(17-15-20)38-23-11-6-5-7-12-23/h5-12,14-19H,3-4,13H2,1-2H3,(H2,30,31,32).
What are the key properties of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide?
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide has a molecular weight of 508.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide is sourced from PubChem (CID 121403070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).