(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C21H25N7O2 — CID 144769617

IUPAC(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=C(C)n1c(=O)n(-c2cccc(N(C)C(=O)/C=C/CN(C)C)c2)c2ncnc(N)c21
InChIInChI=1S/C21H25N7O2/c1-14(2)27-18-19(22)23-13-24-20(18)28(21(27)30)16-9-6-8-15(12-16)26(5)17(29)10-7-11-25(3)4/h6-10,12-13H,1,11H2,2-5H3,(H2,22,23,24)/b10-7+
InChIKeyNWMNFZRJKXICDX-JXMROGBWSA-N
MW407.48 g/mol
LogP1.74
Rot. Bonds6

About (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 144769617) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID144769617
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=C(C)n1c(=O)n(-c2cccc(N(C)C(=O)/C=C/CN(C)C)c2)c2ncnc(N)c21
InChIInChI=1S/C21H25N7O2/c1-14(2)27-18-19(22)23-13-24-20(18)28(21(27)30)16-9-6-8-15(12-16)26(5)17(29)10-7-11-25(3)4/h6-10,12-13H,1,11H2,2-5H3,(H2,22,23,24)/b10-7+
InChIKeyNWMNFZRJKXICDX-JXMROGBWSA-N
XLogP1.74
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
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-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256043
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-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 162187950
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-9-[3-(methylamino)phenyl]purin-8-one;(E)-N-[3-[6-amino-7-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 159856876
N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 123635174
(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
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666886
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
CID 71256152

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 144769617) is (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is C=C(C)n1c(=O)n(-c2cccc(N(C)C(=O)/C=C/CN(C)C)c2)c2ncnc(N)c21.
What is the InChIKey of (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is NWMNFZRJKXICDX-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14(2)27-18-19(22)23-13-24-20(18)28(21(27)30)16-9-6-8-15(12-16)26(5)17(29)10-7-11-25(3)4/h6-10,12-13H,1,11H2,2-5H3,(H2,22,23,24)/b10-7+.
What are the key properties of (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 144769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).