N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide

C29H27N7O3 — CID 78145004

IUPACN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C29H27N7O3/c1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23/h3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeyQNYDAMSZEOPJCR-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.00
Rot. Bonds8

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 78145004) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID78145004
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC NameN-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C29H27N7O3/c1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23/h3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeyQNYDAMSZEOPJCR-UHFFFAOYSA-N
XLogP4.00
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 162136501
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
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-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
CID 71263114
3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
CID 154061145
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 118064034
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86764302
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 78145004) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cccc(-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]-4-(dimethylamino)but-2-enamide?
The InChIKey is QNYDAMSZEOPJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23/h3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32).
What are the key properties of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide?
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 521.58 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 78145004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).