8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane

C119H183ClN50O15 — CID 159587974

IUPAC8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane
SMILESCC(C)C.CCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CN(C)C(=O)CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.COCCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.Cn1c(Cl)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(N)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2CCOCC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2COC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NCCO)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2nn[nH]c(=O)c21
InChIInChI=1S/C15H23N5O2.C14H22N6O2.C13H19N5O2.C13H21N5O2.C12H19N5O2.C12H19N5O.C11H17N5O.C10H13ClN4O.C10H15N5O.C5H5N5O.C4H10/c1-15(2,3)20-9-16-12-11(13(20)21)19(4)14(18-12)17-10-5-7-22-8-6-10;1-14(2,3)20-8-16-11-10(12(20)22)19(6)13(17-11)15-7-9(21)18(4)5;1-13(2,3)18-7-14-10-9(11(18)19)17(4)12(16-10)15-8-5-20-6-8;1-13(2,3)18-8-15-10-9(11(18)19)17(4)12(16-10)14-6-7-20-5;1-12(2,3)17-7-14-9-8(10(17)19)16(4)11(15-9)13-5-6-18;1-6-13-11-15-9-8(16(11)5)10(18)17(7-14-9)12(2,3)4;1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8;2*1-10(2,3)15-5-12-7-6(8(15)16)14(4)9(11)13-7;1-10-2-6-4-3(10)5(11)8-9-7-4;1-4(2)3/h9-10H,5-8H2,1-4H3,(H,17,18);8H,7H2,1-6H3,(H,15,17);7-8H,5-6H2,1-4H3,(H,15,16);8H,6-7H2,1-5H3,(H,14,16);7,18H,5-6H2,1-4H3,(H,13,15);7H,6H2,1-5H3,(H,13,15);6H,1-5H3,(H,12,14);5H,1-4H3;5H,1-4H3,(H2,11,13);2H,1H3,(H,7,8,11);4H,1-3H3
InChIKeyMJWDWFCXSJCOKV-UHFFFAOYSA-N
MW2589.56 g/mol
LogP8.75
Rot. Bonds17

About 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane

8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane (PubChem CID 159587974) has the molecular formula C119H183ClN50O15 and a molecular weight of 2589.56 g/mol. Its IUPAC name is 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane.

Molecular Properties

Compound Name8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane
PubChem CID159587974
Molecular FormulaC119H183ClN50O15
Molecular Weight2589.56 g/mol
Exact Mass2587.48
IUPAC Name8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane
SMILESCC(C)C.CCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CN(C)C(=O)CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.COCCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.Cn1c(Cl)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(N)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2CCOCC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2COC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NCCO)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2nn[nH]c(=O)c21
InChIInChI=1S/C15H23N5O2.C14H22N6O2.C13H19N5O2.C13H21N5O2.C12H19N5O2.C12H19N5O.C11H17N5O.C10H13ClN4O.C10H15N5O.C5H5N5O.C4H10/c1-15(2,3)20-9-16-12-11(13(20)21)19(4)14(18-12)17-10-5-7-22-8-6-10;1-14(2,3)20-8-16-11-10(12(20)22)19(6)13(17-11)15-7-9(21)18(4)5;1-13(2,3)18-7-14-10-9(11(18)19)17(4)12(16-10)15-8-5-20-6-8;1-13(2,3)18-8-15-10-9(11(18)19)17(4)12(16-10)14-6-7-20-5;1-12(2,3)17-7-14-9-8(10(17)19)16(4)11(15-9)13-5-6-18;1-6-13-11-15-9-8(16(11)5)10(18)17(7-14-9)12(2,3)4;1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8;2*1-10(2,3)15-5-12-7-6(8(15)16)14(4)9(11)13-7;1-10-2-6-4-3(10)5(11)8-9-7-4;1-4(2)3/h9-10H,5-8H2,1-4H3,(H,17,18);8H,7H2,1-6H3,(H,15,17);7-8H,5-6H2,1-4H3,(H,15,16);8H,6-7H2,1-5H3,(H,14,16);7,18H,5-6H2,1-4H3,(H,13,15);7H,6H2,1-5H3,(H,13,15);6H,1-5H3,(H,12,14);5H,1-4H3;5H,1-4H3,(H2,11,13);2H,1H3,(H,7,8,11);4H,1-3H3
InChIKeyMJWDWFCXSJCOKV-UHFFFAOYSA-N
XLogP8.75
TPSA729.31 Ų
H-Bond Donors10
H-Bond Acceptors63
Rotatable Bonds17
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.56
LogP ≤ 58.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane?
The IUPAC name of 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane (CID 159587974) is 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane.
What is the SMILES notation for 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane?
The canonical SMILES for 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane is CC(C)C.CCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CN(C)C(=O)CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.COCCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.Cn1c(Cl)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(N)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2CCOCC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NC2COC2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1c(NCCO)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2nn[nH]c(=O)c21.
What is the InChIKey of 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane?
The InChIKey is MJWDWFCXSJCOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2.C14H22N6O2.C13H19N5O2.C13H21N5O2.C12H19N5O2.C12H19N5O.C11H17N5O.C10H13ClN4O.C10H15N5O.C5H5N5O.C4H10/c1-15(2,3)20-9-16-12-11(13(20)21)19(4)14(18-12)17-10-5-7-22-8-6-10;1-14(2,3)20-8-16-11-10(12(20)22)19(6)13(17-11)15-7-9(21)18(4)5;1-13(2,3)18-7-14-10-9(11(18)19)17(4)12(16-10)15-8-5-20-6-8;1-13(2,3)18-8-15-10-9(11(18)19)17(4)12(16-10)14-6-7-20-5;1-12(2,3)17-7-14-9-8(10(17)19)16(4)11(15-9)13-5-6-18;1-6-13-11-15-9-8(16(11)5)10(18)17(7-14-9)12(2,3)4;1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8;2*1-10(2,3)15-5-12-7-6(8(15)16)14(4)9(11)13-7;1-10-2-6-4-3(10)5(11)8-9-7-4;1-4(2)3/h9-10H,5-8H2,1-4H3,(H,17,18);8H,7H2,1-6H3,(H,15,17);7-8H,5-6H2,1-4H3,(H,15,16);8H,6-7H2,1-5H3,(H,14,16);7,18H,5-6H2,1-4H3,(H,13,15);7H,6H2,1-5H3,(H,13,15);6H,1-5H3,(H,12,14);5H,1-4H3;5H,1-4H3,(H2,11,13);2H,1H3,(H,7,8,11);4H,1-3H3.
What are the key properties of 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane?
8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane has a molecular weight of 2589.56 g/mol, XLogP of 8.75, 17 rotatable bonds, 10 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane is sourced from PubChem (CID 159587974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).