6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride

C59H64Cl4N18O7 — CID 157078383

IUPAC6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCCNC1
InChIInChI=1S/C21H25ClN6O3.C19H19ClN6O2.C16H17ClN6O.C3H3ClO/c1-21(2,3)31-20(30)26-10-4-5-15(11-26)28-18-16(17(23)24-12-25-18)27(19(28)29)14-8-6-13(22)7-9-14;1-2-15(27)24-9-3-4-14(10-24)26-18-16(17(21)22-11-23-18)25(19(26)28)13-7-5-12(20)6-8-13;17-10-3-5-11(6-4-10)22-13-14(18)20-9-21-15(13)23(16(22)24)12-2-1-7-19-8-12;1-2-3(4)5/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,23,24,25);2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23);3-6,9,12,19H,1-2,7-8H2,(H2,18,20,21);2H,1H2/t15-;14-;12-;/m111./s1
InChIKeyADFYPJXIYRZDKJ-AKXLUHTJSA-N
MW1279.09 g/mol
LogP8.24
Rot. Bonds8

About 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride

6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride (PubChem CID 157078383) has the molecular formula C59H64Cl4N18O7 and a molecular weight of 1279.09 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
PubChem CID157078383
Molecular FormulaC59H64Cl4N18O7
Molecular Weight1279.09 g/mol
Exact Mass1276.40
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCCNC1
InChIInChI=1S/C21H25ClN6O3.C19H19ClN6O2.C16H17ClN6O.C3H3ClO/c1-21(2,3)31-20(30)26-10-4-5-15(11-26)28-18-16(17(23)24-12-25-18)27(19(28)29)14-8-6-13(22)7-9-14;1-2-15(27)24-9-3-4-14(10-24)26-18-16(17(21)22-11-23-18)25(19(26)28)13-7-5-12(20)6-8-13;17-10-3-5-11(6-4-10)22-13-14(18)20-9-21-15(13)23(16(22)24)12-2-1-7-19-8-12;1-2-3(4)5/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,23,24,25);2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23);3-6,9,12,19H,1-2,7-8H2,(H2,18,20,21);2H,1H2/t15-;14-;12-;/m111./s1
InChIKeyADFYPJXIYRZDKJ-AKXLUHTJSA-N
XLogP8.24
TPSA315.14 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.09
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride with MolForge

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Related Compounds

6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde
CID 158871414
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
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
CID 157254187
5-Amino-8-cyclopentyl-10-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one;tert-butyl 4-(6-chloro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(8-cyclopentyl-10-methyl-11-oxo-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 157434727
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dicyclopropylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;N-[3-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]phenyl]-N-methylprop-2-enamide;7-(4-chlorophenyl)-8-methylidene-9-phenylpurin-6-amine;7-(4-chlorophenyl)-8-methylidene-9-pyridin-3-ylpurin-6-amine
CID 157724442
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;methane;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157881628
CID 158192920
CID 158192920
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride
CID 158198316
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 158416449
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 158591914
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid
CID 159175975
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
CID 159200175

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride (CID 157078383) is 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCCNC1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride?
The InChIKey is ADFYPJXIYRZDKJ-AKXLUHTJSA-N. The full InChI is InChI=1S/C21H25ClN6O3.C19H19ClN6O2.C16H17ClN6O.C3H3ClO/c1-21(2,3)31-20(30)26-10-4-5-15(11-26)28-18-16(17(23)24-12-25-18)27(19(28)29)14-8-6-13(22)7-9-14;1-2-15(27)24-9-3-4-14(10-24)26-18-16(17(21)22-11-23-18)25(19(26)28)13-7-5-12(20)6-8-13;17-10-3-5-11(6-4-10)22-13-14(18)20-9-21-15(13)23(16(22)24)12-2-1-7-19-8-12;1-2-3(4)5/h6-9,12,15H,4-5,10-11H2,1-3H3,(H2,23,24,25);2,5-8,11,14H,1,3-4,9-10H2,(H2,21,22,23);3-6,9,12,19H,1-2,7-8H2,(H2,18,20,21);2H,1H2/t15-;14-;12-;/m111./s1.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride?
6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride has a molecular weight of 1279.09 g/mol, XLogP of 8.24, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride is sourced from PubChem (CID 157078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).