6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride

C42H35Cl3N12O4 — CID 157246561

IUPAC6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C21H17ClN6O2.C18H15ClN6O.C3H3ClO/c1-3-17(29)26(2)14-8-10-16(11-9-14)28-20-18(19(23)24-12-25-20)27(21(28)30)15-6-4-13(22)5-7-15;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-2-3(4)5/h3-12H,1H2,2H3,(H2,23,24,25);2-10,21H,1H3,(H2,20,22,23);2H,1H2
InChIKeyAVVLHXMAIJNSIQ-UHFFFAOYSA-N
MW878.18 g/mol
LogP6.74
Rot. Bonds8

About 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride

6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride (PubChem CID 157246561) has the molecular formula C42H35Cl3N12O4 and a molecular weight of 878.18 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride
PubChem CID157246561
Molecular FormulaC42H35Cl3N12O4
Molecular Weight878.18 g/mol
Exact Mass876.20
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C21H17ClN6O2.C18H15ClN6O.C3H3ClO/c1-3-17(29)26(2)14-8-10-16(11-9-14)28-20-18(19(23)24-12-25-20)27(21(28)30)15-6-4-13(22)5-7-15;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-2-3(4)5/h3-12H,1H2,2H3,(H2,23,24,25);2-10,21H,1H3,(H2,20,22,23);2H,1H2
InChIKeyAVVLHXMAIJNSIQ-UHFFFAOYSA-N
XLogP6.74
TPSA206.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.18
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-(6-amino-7-(4-chlorophenyl)-8-oxo-7H-purin-9(8H)-yl)phenyl)-4-(dimethylamino)but-2-enamide
CID 71666598
(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666738
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666883
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 71666885
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666886
(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71667017
N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145006
N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 78145075
N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 78145139
6-Amino-7-(4-chlorophenyl)-9-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 78145141
N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 78145194
N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide
CID 89709841

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride (CID 157246561) is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The InChIKey is AVVLHXMAIJNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2.C18H15ClN6O.C3H3ClO/c1-3-17(29)26(2)14-8-10-16(11-9-14)28-20-18(19(23)24-12-25-20)27(21(28)30)15-6-4-13(22)5-7-15;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-2-3(4)5/h3-12H,1H2,2H3,(H2,23,24,25);2-10,21H,1H3,(H2,20,22,23);2H,1H2.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride has a molecular weight of 878.18 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 157246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).