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

C75H77BrClN29O9 — CID 158495696

IUPAC2-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
SMILESC#CCBr.C#CCn1c(=O)[nH]c2nc(N)ncc21.C#CCn1c(=O)[nH]c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)ncc21.COc1ccc(CN2C(=O)Cc3cnc(N)nc32)cc1.COc1ccc(CNc2nc(N)nc(Cl)c2N)cc1.COc1ccc(CNc2nc(N)ncc2N)cc1
InChIInChI=1S/C16H15N5O2.C14H14N4O2.C12H14ClN5O.C12H15N5O.C10H9N5O2.C8H7N5O.C3H3Br/c1-3-8-20-13-9-18-15(17)19-14(13)21(16(20)22)10-11-4-6-12(23-2)7-5-11;1-20-11-4-2-9(3-5-11)8-18-12(19)6-10-7-16-14(15)17-13(10)18;1-19-8-4-2-7(3-5-8)6-16-11-9(14)10(13)17-12(15)18-11;1-18-9-4-2-8(3-5-9)6-15-11-10(13)7-16-12(14)17-11;1-3-4-15-7-5-11-9(12-6(2)16)13-8(7)14-10(15)17;1-2-3-13-5-4-10-7(9)11-6(5)12-8(13)14;1-2-3-4/h1,4-7,9H,8,10H2,2H3,(H2,17,18,19);2-5,7H,6,8H2,1H3,(H2,15,16,17);2-5H,6,14H2,1H3,(H3,15,16,17,18);2-5,7H,6,13H2,1H3,(H3,14,15,16,17);1,5H,4H2,2H3,(H2,11,12,13,14,16,17);1,4H,3H2,(H3,9,10,11,12,14);1H,3H2
InChIKeyHJGIROWHPYDPQP-UHFFFAOYSA-N
MW1643.99 g/mol
LogP5.26
Rot. Bonds18

About 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

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 (PubChem CID 158495696) has the molecular formula C75H77BrClN29O9 and a molecular weight of 1643.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158495696
Molecular FormulaC75H77BrClN29O9
Molecular Weight1643.99 g/mol
Exact Mass1641.53
IUPAC Name2-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
SMILESC#CCBr.C#CCn1c(=O)[nH]c2nc(N)ncc21.C#CCn1c(=O)[nH]c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)ncc21.COc1ccc(CN2C(=O)Cc3cnc(N)nc32)cc1.COc1ccc(CNc2nc(N)nc(Cl)c2N)cc1.COc1ccc(CNc2nc(N)ncc2N)cc1
InChIInChI=1S/C16H15N5O2.C14H14N4O2.C12H14ClN5O.C12H15N5O.C10H9N5O2.C8H7N5O.C3H3Br/c1-3-8-20-13-9-18-15(17)19-14(13)21(16(20)22)10-11-4-6-12(23-2)7-5-11;1-20-11-4-2-9(3-5-11)8-18-12(19)6-10-7-16-14(15)17-13(10)18;1-19-8-4-2-7(3-5-8)6-16-11-9(14)10(13)17-12(15)18-11;1-18-9-4-2-8(3-5-9)6-15-11-10(13)7-16-12(14)17-11;1-3-4-15-7-5-11-9(12-6(2)16)13-8(7)14-10(15)17;1-2-3-13-5-4-10-7(9)11-6(5)12-8(13)14;1-2-3-4/h1,4-7,9H,8,10H2,2H3,(H2,17,18,19);2-5,7H,6,8H2,1H3,(H2,15,16,17);2-5H,6,14H2,1H3,(H3,15,16,17,18);2-5,7H,6,13H2,1H3,(H3,14,15,16,17);1,5H,4H2,2H3,(H2,11,12,13,14,16,17);1,4H,3H2,(H3,9,10,11,12,14);1H,3H2
InChIKeyHJGIROWHPYDPQP-UHFFFAOYSA-N
XLogP5.26
TPSA549.72 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.99
LogP ≤ 55.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-chloro-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;7H-cyclopenta[d]pyrimidine;6-[(4-methoxyphenyl)methyl]-2-pyrrolo[3,2-c]pyridin-1-yl-7H-pyrrolo[3,4-b]pyridin-5-one;bis(2-pyrrolo[3,2-c]pyridin-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one)
CID 158103520
(3-Chloropyrazin-2-yl)methanamine;methyl 1-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-3-carboxylate;methyl 1-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)piperidine-3-carboxylate;methyl 1-[1-bromo-8-[(4-methoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-3-carboxylate;methyl 1-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperidine-3-carboxylate;methyl 1-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-3-carboxylate
CID 159763142
Bis(1-(4-bromopyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one);1-(2-chloroethyl)-3-[(4-methoxyphenyl)methyl]urea;1-(2-chloropyrimidin-4-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(4-chloropyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 160691296
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
1-(2-Bromopyrimidin-4-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(4-bromopyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(2-chloroethyl)-3-[(4-methoxyphenyl)methyl]urea;1-(2-chloropyrimidin-4-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(4-chloropyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 161024047
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(6-phenoxy-3-pyridinyl)purin-8-one;6-amino-7-(6-phenoxy-3-pyridinyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 162023161
1-(2-bromopyrimidin-4-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(4-bromopyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;N-(2-chloroethyl)-3-(4-methoxyphenyl)propanamide;1-(2-chloropyrimidin-4-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;1-(4-chloropyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 162132979
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCBr.C#CCn1c(=O)[nH]c2nc(N)ncc21.C#CCn1c(=O)[nH]c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)ncc21.COc1ccc(CN2C(=O)Cc3cnc(N)nc32)cc1.COc1ccc(CNc2nc(N)nc(Cl)c2N)cc1.COc1ccc(CNc2nc(N)ncc2N)cc1.
What is the InChIKey of 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?
The InChIKey is HJGIROWHPYDPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C14H14N4O2.C12H14ClN5O.C12H15N5O.C10H9N5O2.C8H7N5O.C3H3Br/c1-3-8-20-13-9-18-15(17)19-14(13)21(16(20)22)10-11-4-6-12(23-2)7-5-11;1-20-11-4-2-9(3-5-11)8-18-12(19)6-10-7-16-14(15)17-13(10)18;1-19-8-4-2-7(3-5-8)6-16-11-9(14)10(13)17-12(15)18-11;1-18-9-4-2-8(3-5-9)6-15-11-10(13)7-16-12(14)17-11;1-3-4-15-7-5-11-9(12-6(2)16)13-8(7)14-10(15)17;1-2-3-13-5-4-10-7(9)11-6(5)12-8(13)14;1-2-3-4/h1,4-7,9H,8,10H2,2H3,(H2,17,18,19);2-5,7H,6,8H2,1H3,(H2,15,16,17);2-5H,6,14H2,1H3,(H3,15,16,17,18);2-5,7H,6,13H2,1H3,(H3,14,15,16,17);1,5H,4H2,2H3,(H2,11,12,13,14,16,17);1,4H,3H2,(H3,9,10,11,12,14);1H,3H2.
What are the key properties of 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?
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 has a molecular weight of 1643.99 g/mol, XLogP of 5.26, 18 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158495696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).