acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine

C84H115ClN36O17 — CID 158017317

IUPACacetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine
SMILESCC#N.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2[nH]cnc2n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/2C17H25N5O4.C15H20ClN5O4.2C11H15N5O2.C6H7N5.C5H5N5O.C2H3N/c2*1-10-11-12(21(8)9-18-11)20-13(19-10)22(14(23)25-16(2,3)4)15(24)26-17(5,6)7;1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-19-9(16)8-10(20-11)18-7-17-8;2*1-6-7-8(13-5-12-7)15-9(14-6)16-10(17)18-11(2,3)4;1-3-4-5(9-2-8-4)11-6(7)10-3;6-5-9-3-2(4(11)10-5)7-1-8-3;1-2-3/h2*9H,1-8H3;7H,1-6H3,(H,17,18,19,20);2*5H,1-4H3,(H2,12,13,14,15,16,17);2H,1H3,(H3,7,8,9,10,11);1H,(H4,6,7,8,9,10,11);1H3
InChIKeyFFQBEUHVGIBDPS-UHFFFAOYSA-N
MW1936.53 g/mol
LogP14.40
Rot. Bonds5

About acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine

acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine (PubChem CID 158017317) has the molecular formula C84H115ClN36O17 and a molecular weight of 1936.53 g/mol. Its IUPAC name is acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine.

Molecular Properties

Compound Nameacetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine
PubChem CID158017317
Molecular FormulaC84H115ClN36O17
Molecular Weight1936.53 g/mol
Exact Mass1934.89
IUPAC Nameacetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine
SMILESCC#N.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2[nH]cnc2n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/2C17H25N5O4.C15H20ClN5O4.2C11H15N5O2.C6H7N5.C5H5N5O.C2H3N/c2*1-10-11-12(21(8)9-18-11)20-13(19-10)22(14(23)25-16(2,3)4)15(24)26-17(5,6)7;1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-19-9(16)8-10(20-11)18-7-17-8;2*1-6-7-8(13-5-12-7)15-9(14-6)16-10(17)18-11(2,3)4;1-3-4-5(9-2-8-4)11-6(7)10-3;6-5-9-3-2(4(11)10-5)7-1-8-3;1-2-3/h2*9H,1-8H3;7H,1-6H3,(H,17,18,19,20);2*5H,1-4H3,(H2,12,13,14,15,16,17);2H,1H3,(H3,7,8,9,10,11);1H,(H4,6,7,8,9,10,11);1H3
InChIKeyFFQBEUHVGIBDPS-UHFFFAOYSA-N
XLogP14.40
TPSA699.48 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds5
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.53
LogP ≤ 514.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6,9-dimethylpurine;2-chloro-6-methyl-7H-purine;2,6-dichloro-7H-purine;2,6,9-trimethylpurine
CID 157170667
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol
CID 158475178
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159387270
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine?
The IUPAC name of acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine (CID 158017317) is acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine.
What is the SMILES notation for acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine?
The canonical SMILES for acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine is CC#N.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2[nH]cnc2n1.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2C.Cc1nc(N)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Cc1nc(NC(=O)OC(C)(C)C)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine?
The InChIKey is FFQBEUHVGIBDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H25N5O4.C15H20ClN5O4.2C11H15N5O2.C6H7N5.C5H5N5O.C2H3N/c2*1-10-11-12(21(8)9-18-11)20-13(19-10)22(14(23)25-16(2,3)4)15(24)26-17(5,6)7;1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-19-9(16)8-10(20-11)18-7-17-8;2*1-6-7-8(13-5-12-7)15-9(14-6)16-10(17)18-11(2,3)4;1-3-4-5(9-2-8-4)11-6(7)10-3;6-5-9-3-2(4(11)10-5)7-1-8-3;1-2-3/h2*9H,1-8H3;7H,1-6H3,(H,17,18,19,20);2*5H,1-4H3,(H2,12,13,14,15,16,17);2H,1H3,(H3,7,8,9,10,11);1H,(H4,6,7,8,9,10,11);1H3.
What are the key properties of acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine?
acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine has a molecular weight of 1936.53 g/mol, XLogP of 14.40, 5 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-amino-1,7-dihydropurin-6-one;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;bis(tert-butyl N-(6,9-dimethylpurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);bis(tert-butyl N-(6-methyl-7H-purin-2-yl)carbamate);6-methyl-7H-purin-2-amine is sourced from PubChem (CID 158017317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).