2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane

C114H174N48O9 — CID 160560934

IUPAC2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane
SMILESC.C=C1N=C(N)C(C)=CN1C(C)(C)C.C=C1NC(=O)C(C)=CN1C(C)(C)C.C=C1NC(=O)C=CN1C(C)(C)C.CC(=O)c1ncn(C(C)(C)C)n1.CC(=O)c1ncnn1C(C)(C)C.CC(C)(C)N1C=NC2C(=O)n3ccnc3NC21.CC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)(C)n1cnc2c(=O)[nH]cnc21.CC(C)(C)n1cnc2c(N)nc(N)nc21.CC(C)(C)n1cnc2c(NC3CC3)nc(N)nc21.CC(C)(C)n1cnc2cnc(N)nc21
InChIInChI=1S/C12H18N6.C11H15N5O.C10H17N3.C10H16N2O.C9H14N6.C9H13N5O.C9H13N5.C9H12N4O2.C9H12N4O.C9H14N2O.2C8H13N3O.CH4/c1-12(2,3)18-6-14-8-9(15-7-4-5-7)16-11(13)17-10(8)18;1-11(2,3)16-6-13-7-8(16)14-10-12-4-5-15(10)9(7)17;1-7-6-13(10(3,4)5)8(2)12-9(7)11;1-7-6-12(10(3,4)5)8(2)11-9(7)13;1-9(2,3)15-4-12-5-6(10)13-8(11)14-7(5)15;1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15;1-9(2,3)14-5-12-6-4-11-8(10)13-7(6)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14;1-7-10-8(12)5-6-11(7)9(2,3)4;1-6(12)7-9-5-11(10-7)8(2,3)4;1-6(12)7-9-5-10-11(7)8(2,3)4;/h6-7H,4-5H2,1-3H3,(H3,13,15,16,17);4-8H,1-3H3,(H,12,14);6H,2H2,1,3-5H3,(H2,11,12);6H,2H2,1,3-5H3,(H,11,13);4H,1-3H3,(H4,10,11,13,14);4H,1-3H3,(H3,10,12,13,15);4-5H,1-3H3,(H2,10,11,13);4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,10,11,14);5-6H,1H2,2-4H3,(H,10,12);2*5H,1-4H3;1H4
InChIKeyQZHJNHCDWYSVLR-UHFFFAOYSA-N
MW2360.97 g/mol
LogP13.67
Rot. Bonds4

About 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane

2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane (PubChem CID 160560934) has the molecular formula C114H174N48O9 and a molecular weight of 2360.97 g/mol. Its IUPAC name is 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane.

Molecular Properties

Compound Name2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane
PubChem CID160560934
Molecular FormulaC114H174N48O9
Molecular Weight2360.97 g/mol
Exact Mass2359.46
IUPAC Name2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane
SMILESC.C=C1N=C(N)C(C)=CN1C(C)(C)C.C=C1NC(=O)C(C)=CN1C(C)(C)C.C=C1NC(=O)C=CN1C(C)(C)C.CC(=O)c1ncn(C(C)(C)C)n1.CC(=O)c1ncnn1C(C)(C)C.CC(C)(C)N1C=NC2C(=O)n3ccnc3NC21.CC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)(C)n1cnc2c(=O)[nH]cnc21.CC(C)(C)n1cnc2c(N)nc(N)nc21.CC(C)(C)n1cnc2c(NC3CC3)nc(N)nc21.CC(C)(C)n1cnc2cnc(N)nc21
InChIInChI=1S/C12H18N6.C11H15N5O.C10H17N3.C10H16N2O.C9H14N6.C9H13N5O.C9H13N5.C9H12N4O2.C9H12N4O.C9H14N2O.2C8H13N3O.CH4/c1-12(2,3)18-6-14-8-9(15-7-4-5-7)16-11(13)17-10(8)18;1-11(2,3)16-6-13-7-8(16)14-10-12-4-5-15(10)9(7)17;1-7-6-13(10(3,4)5)8(2)12-9(7)11;1-7-6-12(10(3,4)5)8(2)11-9(7)13;1-9(2,3)15-4-12-5-6(10)13-8(11)14-7(5)15;1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15;1-9(2,3)14-5-12-6-4-11-8(10)13-7(6)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14;1-7-10-8(12)5-6-11(7)9(2,3)4;1-6(12)7-9-5-11(10-7)8(2,3)4;1-6(12)7-9-5-10-11(7)8(2,3)4;/h6-7H,4-5H2,1-3H3,(H3,13,15,16,17);4-8H,1-3H3,(H,12,14);6H,2H2,1,3-5H3,(H2,11,12);6H,2H2,1,3-5H3,(H,11,13);4H,1-3H3,(H4,10,11,13,14);4H,1-3H3,(H3,10,12,13,15);4-5H,1-3H3,(H2,10,11,13);4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,10,11,14);5-6H,1H2,2-4H3,(H,10,12);2*5H,1-4H3;1H4
InChIKeyQZHJNHCDWYSVLR-UHFFFAOYSA-N
XLogP13.67
TPSA747.99 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds4
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.97
LogP ≤ 513.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

Analyze 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane?
The IUPAC name of 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane (CID 160560934) is 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane.
What is the SMILES notation for 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane?
The canonical SMILES for 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane is C.C=C1N=C(N)C(C)=CN1C(C)(C)C.C=C1NC(=O)C(C)=CN1C(C)(C)C.C=C1NC(=O)C=CN1C(C)(C)C.CC(=O)c1ncn(C(C)(C)C)n1.CC(=O)c1ncnn1C(C)(C)C.CC(C)(C)N1C=NC2C(=O)n3ccnc3NC21.CC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.CC(C)(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)(C)n1cnc2c(=O)[nH]cnc21.CC(C)(C)n1cnc2c(N)nc(N)nc21.CC(C)(C)n1cnc2c(NC3CC3)nc(N)nc21.CC(C)(C)n1cnc2cnc(N)nc21.
What is the InChIKey of 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane?
The InChIKey is QZHJNHCDWYSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6.C11H15N5O.C10H17N3.C10H16N2O.C9H14N6.C9H13N5O.C9H13N5.C9H12N4O2.C9H12N4O.C9H14N2O.2C8H13N3O.CH4/c1-12(2,3)18-6-14-8-9(15-7-4-5-7)16-11(13)17-10(8)18;1-11(2,3)16-6-13-7-8(16)14-10-12-4-5-15(10)9(7)17;1-7-6-13(10(3,4)5)8(2)12-9(7)11;1-7-6-12(10(3,4)5)8(2)11-9(7)13;1-9(2,3)15-4-12-5-6(10)13-8(11)14-7(5)15;1-9(2,3)14-4-11-5-6(14)12-8(10)13-7(5)15;1-9(2,3)14-5-12-6-4-11-8(10)13-7(6)14;1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14;1-9(2,3)13-5-12-6-7(13)10-4-11-8(6)14;1-7-10-8(12)5-6-11(7)9(2,3)4;1-6(12)7-9-5-11(10-7)8(2,3)4;1-6(12)7-9-5-10-11(7)8(2,3)4;/h6-7H,4-5H2,1-3H3,(H3,13,15,16,17);4-8H,1-3H3,(H,12,14);6H,2H2,1,3-5H3,(H2,11,12);6H,2H2,1,3-5H3,(H,11,13);4H,1-3H3,(H4,10,11,13,14);4H,1-3H3,(H3,10,12,13,15);4-5H,1-3H3,(H2,10,11,13);4H,1-3H3,(H2,11,12,14,15);4-5H,1-3H3,(H,10,11,14);5-6H,1H2,2-4H3,(H,10,12);2*5H,1-4H3;1H4.
What are the key properties of 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane?
2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane has a molecular weight of 2360.97 g/mol, XLogP of 13.67, 4 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-tert-butyl-1H-purin-6-one;3-tert-butyl-4,9a-dihydro-3aH-imidazo[1,2-a]purin-9-one;9-tert-butyl-6-N-cyclopropylpurine-2,6-diamine;1-tert-butyl-2-methylidenepyrimidin-4-one;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-amine;1-tert-butyl-5-methyl-2-methylidenepyrimidin-4-one;9-tert-butylpurin-2-amine;9-tert-butylpurine-2,6-diamine;9-tert-butyl-3H-purine-2,6-dione;9-tert-butyl-1H-purin-6-one;1-(1-tert-butyl-1,2,4-triazol-3-yl)ethanone;1-(2-tert-butyl-1,2,4-triazol-3-yl)ethanone;methane is sourced from PubChem (CID 160560934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).