2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane

C78H87AlBrCl6N29O10 — CID 164989513

IUPAC2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane
SMILESBrCC1CC1.COc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)cc1.COc1ccc(Cn2c(=O)n(CC3CC3)c3c(Cl)nc(N)nc32)cc1.Cl[Al](Cl)Cl.Nc1nc(Cl)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc(OCc2ccccc2)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc2[nH]c(=O)n(CC3CC3)c2c(=O)[nH]1.Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1
InChIInChI=1S/C17H18ClN5O2.C16H17N5O2.C14H13ClN4O2.C9H10ClN5O.C9H11N5O2.C9H11N5O.C4H7Br.Al.3ClH/c1-25-12-6-4-11(5-7-12)9-23-15-13(14(18)20-16(19)21-15)22(17(23)24)8-10-2-3-10;17-15-18-13-12(21(16(22)19-13)8-10-6-7-10)14(20-15)23-9-11-4-2-1-3-5-11;1-21-9-4-2-8(3-5-9)7-19-11(20)6-10-12(15)17-14(16)18-13(10)19;10-6-5-7(13-8(11)12-6)14-9(16)15(5)3-4-1-2-4;10-8-11-6-5(7(15)13-8)14(9(16)12-6)3-4-1-2-4;10-8-11-3-6-7(12-8)13-9(15)14(6)4-5-1-2-5;5-3-4-1-2-4;;;;/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20,21);1-5,10H,6-9H2,(H3,17,18,19,20,22);2-5H,6-7H2,1H3,(H2,16,17,18);4H,1-3H2,(H3,11,12,13,14,16);4H,1-3H2,(H4,10,11,12,13,15,16);3,5H,1-2,4H2,(H3,10,11,12,13,15);4H,1-3H2;;3*1H/q;;;;;;;+3;;;/p-3
InChIKeyGQROTSQTVAMWQT-UHFFFAOYSA-K
MW1910.35 g/mol
LogP9.56
Rot. Bonds20

About 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane

2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane (PubChem CID 164989513) has the molecular formula C78H87AlBrCl6N29O10 and a molecular weight of 1910.35 g/mol. Its IUPAC name is 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane.

Molecular Properties

Compound Name2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane
PubChem CID164989513
Molecular FormulaC78H87AlBrCl6N29O10
Molecular Weight1910.35 g/mol
Exact Mass1905.43
IUPAC Name2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane
SMILESBrCC1CC1.COc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)cc1.COc1ccc(Cn2c(=O)n(CC3CC3)c3c(Cl)nc(N)nc32)cc1.Cl[Al](Cl)Cl.Nc1nc(Cl)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc(OCc2ccccc2)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc2[nH]c(=O)n(CC3CC3)c2c(=O)[nH]1.Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1
InChIInChI=1S/C17H18ClN5O2.C16H17N5O2.C14H13ClN4O2.C9H10ClN5O.C9H11N5O2.C9H11N5O.C4H7Br.Al.3ClH/c1-25-12-6-4-11(5-7-12)9-23-15-13(14(18)20-16(19)21-15)22(17(23)24)8-10-2-3-10;17-15-18-13-12(21(16(22)19-13)8-10-6-7-10)14(20-15)23-9-11-4-2-1-3-5-11;1-21-9-4-2-8(3-5-9)7-19-11(20)6-10-12(15)17-14(16)18-13(10)19;10-6-5-7(13-8(11)12-6)14-9(16)15(5)3-4-1-2-4;10-8-11-6-5(7(15)13-8)14(9(16)12-6)3-4-1-2-4;10-8-11-3-6-7(12-8)13-9(15)14(6)4-5-1-2-5;5-3-4-1-2-4;;;;/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20,21);1-5,10H,6-9H2,(H3,17,18,19,20,22);2-5H,6-7H2,1H3,(H2,16,17,18);4H,1-3H2,(H3,11,12,13,14,16);4H,1-3H2,(H4,10,11,12,13,15,16);3,5H,1-2,4H2,(H3,10,11,12,13,15);4H,1-3H2;;3*1H/q;;;;;;;+3;;;/p-3
InChIKeyGQROTSQTVAMWQT-UHFFFAOYSA-K
XLogP9.56
TPSA556.86 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.35
LogP ≤ 59.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane with MolForge

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Related Compounds

2-amino-9-[(4-methoxyphenyl)methyl]-7-prop-2-ynylpurin-8-one;2-amino-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-prop-2-ynyl-9H-purin-8-one;3-bromoprop-1-yne;6-chloro-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine;4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide
CID 158495696
2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;chloro(trimethyl)silane;N-[7-(cyclopropylmethyl)-6,8-dioxo-1,9-dihydropurin-2-yl]acetamide
CID 160960337
[(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide
CID 161276388
2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;chloro(trimethyl)silane;trichloroalumane
CID 161538467

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane?
The IUPAC name of 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane (CID 164989513) is 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane.
What is the SMILES notation for 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane?
The canonical SMILES for 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane is BrCC1CC1.COc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)cc1.COc1ccc(Cn2c(=O)n(CC3CC3)c3c(Cl)nc(N)nc32)cc1.Cl[Al](Cl)Cl.Nc1nc(Cl)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc(OCc2ccccc2)c2c(n1)[nH]c(=O)n2CC1CC1.Nc1nc2[nH]c(=O)n(CC3CC3)c2c(=O)[nH]1.Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1.
What is the InChIKey of 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane?
The InChIKey is GQROTSQTVAMWQT-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H18ClN5O2.C16H17N5O2.C14H13ClN4O2.C9H10ClN5O.C9H11N5O2.C9H11N5O.C4H7Br.Al.3ClH/c1-25-12-6-4-11(5-7-12)9-23-15-13(14(18)20-16(19)21-15)22(17(23)24)8-10-2-3-10;17-15-18-13-12(21(16(22)19-13)8-10-6-7-10)14(20-15)23-9-11-4-2-1-3-5-11;1-21-9-4-2-8(3-5-9)7-19-11(20)6-10-12(15)17-14(16)18-13(10)19;10-6-5-7(13-8(11)12-6)14-9(16)15(5)3-4-1-2-4;10-8-11-6-5(7(15)13-8)14(9(16)12-6)3-4-1-2-4;10-8-11-3-6-7(12-8)13-9(15)14(6)4-5-1-2-5;5-3-4-1-2-4;;;;/h4-7,10H,2-3,8-9H2,1H3,(H2,19,20,21);1-5,10H,6-9H2,(H3,17,18,19,20,22);2-5H,6-7H2,1H3,(H2,16,17,18);4H,1-3H2,(H3,11,12,13,14,16);4H,1-3H2,(H4,10,11,12,13,15,16);3,5H,1-2,4H2,(H3,10,11,12,13,15);4H,1-3H2;;3*1H/q;;;;;;;+3;;;/p-3.
What are the key properties of 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane?
2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane has a molecular weight of 1910.35 g/mol, XLogP of 9.56, 20 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-7-(cyclopropylmethyl)-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-6-chloro-7-(cyclopropylmethyl)-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-7-(cyclopropylmethyl)-1,9-dihydropurine-6,8-dione;2-amino-7-(cyclopropylmethyl)-6-phenylmethoxy-9H-purin-8-one;2-amino-7-(cyclopropylmethyl)-9H-purin-8-one;bromomethylcyclopropane;trichloroalumane is sourced from PubChem (CID 164989513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).