1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one

C194H278Cl2N64O20 — CID 161006787

IUPAC1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1ccnc2nc[nH]c(=O)c12.Cc1cncc2nc[nH]c(=O)c12.Cc1cnn2nc[nH]c(=O)c12.Cc1ncn2nc[nH]c(=O)c12.Cc1nn(C)c2nc[nH]c(=O)c12.Cc1noc2nc[nH]c(=O)c12.Cn1cnc2c(C#N)nn(C(C)(C)C)c2c1=O.Cn1cnc2nc[nH]c(=O)c21.Cn1nnc2nc[nH]c(=O)c21.O=c1[nH]ccn2c(=O)cccc12.O=c1[nH]cnc2cnccc12.O=c1[nH]cnc2nc(Cl)ccc12.O=c1[nH]cnc2nccc(Cl)c12.O=c1[nH]cnc2ncccc12.O=c1[nH]ncc2ncccc12.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(C)c2c(=O)[nH]1.[C-]#[N+]c1ccc2c(=O)[nH]cnc2n1
InChIInChI=1S/C11H13N5O.C8H4N4O.2C8H7N3O.C8H6N2O2.2C7H4ClN3O.C7H8N4O.3C7H5N3O.5C6H6N4O.C6H5N3O2.C5H5N5O.17C4H10/c1-11(2,3)16-9-8(7(5-12)14-16)13-6-15(4)10(9)17;1-9-6-3-2-5-7(12-6)10-4-11-8(5)13;1-5-2-9-3-6-7(5)8(12)11-4-10-6;1-5-2-3-9-7-6(5)8(12)11-4-10-7;11-7-3-1-2-6-8(12)9-4-5-10(6)7;8-4-1-2-9-6-5(4)7(12)11-3-10-6;8-5-2-1-4-6(11-5)9-3-10-7(4)12;1-4-5-6(11(2)10-4)8-3-9-7(5)12;11-7-5-1-2-8-3-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)4-9-10-7;3*1-10-3-9-5-4(10)6(11)8-2-7-5;1-4-5-6(11)7-2-9-10(5)3-8-4;1-4-2-8-10-5(4)6(11)7-3-9-10;1-3-4-5(10)7-2-8-6(4)11-9-3;1-10-3-4(8-9-10)6-2-7-5(3)11;17*1-4(2)3/h6H,1-4H3;2-4H,(H,10,11,12,13);2-4H,1H3,(H,10,11,12);2-4H,1H3,(H,9,10,11,12);1-5H,(H,9,12);2*1-3H,(H,9,10,11,12);3H,1-2H3,(H,8,9,12);1-4H,(H,9,10,11);1-4H,(H,8,9,10,11);1-4H,(H,10,11);3*2-3H,1H3,(H,7,8,11);2*2-3H,1H3,(H,7,9,11);2H,1H3,(H,7,8,10);2H,1H3,(H,6,7,11);17*4H,1-3H3/i;;;;;;;;;;;3D;2D;;;;;;;;;;;;;;;;;;;;;;
InChIKeyTWPJRLJZCASRGI-HVWZNIGKSA-N
MW3899.70 g/mol
LogP31.68
Rot. Bonds

About 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one

1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 161006787) has the molecular formula C194H278Cl2N64O20 and a molecular weight of 3899.70 g/mol. Its IUPAC name is 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID161006787
Molecular FormulaC194H278Cl2N64O20
Molecular Weight3899.70 g/mol
Exact Mass3896.22
IUPAC Name1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1ccnc2nc[nH]c(=O)c12.Cc1cncc2nc[nH]c(=O)c12.Cc1cnn2nc[nH]c(=O)c12.Cc1ncn2nc[nH]c(=O)c12.Cc1nn(C)c2nc[nH]c(=O)c12.Cc1noc2nc[nH]c(=O)c12.Cn1cnc2c(C#N)nn(C(C)(C)C)c2c1=O.Cn1cnc2nc[nH]c(=O)c21.Cn1nnc2nc[nH]c(=O)c21.O=c1[nH]ccn2c(=O)cccc12.O=c1[nH]cnc2cnccc12.O=c1[nH]cnc2nc(Cl)ccc12.O=c1[nH]cnc2nccc(Cl)c12.O=c1[nH]cnc2ncccc12.O=c1[nH]ncc2ncccc12.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(C)c2c(=O)[nH]1.[C-]#[N+]c1ccc2c(=O)[nH]cnc2n1
InChIInChI=1S/C11H13N5O.C8H4N4O.2C8H7N3O.C8H6N2O2.2C7H4ClN3O.C7H8N4O.3C7H5N3O.5C6H6N4O.C6H5N3O2.C5H5N5O.17C4H10/c1-11(2,3)16-9-8(7(5-12)14-16)13-6-15(4)10(9)17;1-9-6-3-2-5-7(12-6)10-4-11-8(5)13;1-5-2-9-3-6-7(5)8(12)11-4-10-6;1-5-2-3-9-7-6(5)8(12)11-4-10-7;11-7-3-1-2-6-8(12)9-4-5-10(6)7;8-4-1-2-9-6-5(4)7(12)11-3-10-6;8-5-2-1-4-6(11-5)9-3-10-7(4)12;1-4-5-6(11(2)10-4)8-3-9-7(5)12;11-7-5-1-2-8-3-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)4-9-10-7;3*1-10-3-9-5-4(10)6(11)8-2-7-5;1-4-5-6(11)7-2-9-10(5)3-8-4;1-4-2-8-10-5(4)6(11)7-3-9-10;1-3-4-5(10)7-2-8-6(4)11-9-3;1-10-3-4(8-9-10)6-2-7-5(3)11;17*1-4(2)3/h6H,1-4H3;2-4H,(H,10,11,12,13);2-4H,1H3,(H,10,11,12);2-4H,1H3,(H,9,10,11,12);1-5H,(H,9,12);2*1-3H,(H,9,10,11,12);3H,1-2H3,(H,8,9,12);1-4H,(H,9,10,11);1-4H,(H,8,9,10,11);1-4H,(H,10,11);3*2-3H,1H3,(H,7,8,11);2*2-3H,1H3,(H,7,9,11);2H,1H3,(H,7,8,10);2H,1H3,(H,6,7,11);17*4H,1-3H3/i;;;;;;;;;;;3D;2D;;;;;;;;;;;;;;;;;;;;;;
InChIKeyTWPJRLJZCASRGI-HVWZNIGKSA-N
XLogP31.68
TPSA1132.94 Ų
H-Bond Donors17
H-Bond Acceptors66
Rotatable Bonds
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003899.70
LogP ≤ 531.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1066

Analyze 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one (CID 161006787) is 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.Cc1ccnc2nc[nH]c(=O)c12.Cc1cncc2nc[nH]c(=O)c12.Cc1cnn2nc[nH]c(=O)c12.Cc1ncn2nc[nH]c(=O)c12.Cc1nn(C)c2nc[nH]c(=O)c12.Cc1noc2nc[nH]c(=O)c12.Cn1cnc2c(C#N)nn(C(C)(C)C)c2c1=O.Cn1cnc2nc[nH]c(=O)c21.Cn1nnc2nc[nH]c(=O)c21.O=c1[nH]ccn2c(=O)cccc12.O=c1[nH]cnc2cnccc12.O=c1[nH]cnc2nc(Cl)ccc12.O=c1[nH]cnc2nccc(Cl)c12.O=c1[nH]cnc2ncccc12.O=c1[nH]ncc2ncccc12.[2H]c1nc2nc[nH]c(=O)c2n1C.[2H]c1nc2ncn(C)c2c(=O)[nH]1.[C-]#[N+]c1ccc2c(=O)[nH]cnc2n1.
What is the InChIKey of 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TWPJRLJZCASRGI-HVWZNIGKSA-N. The full InChI is InChI=1S/C11H13N5O.C8H4N4O.2C8H7N3O.C8H6N2O2.2C7H4ClN3O.C7H8N4O.3C7H5N3O.5C6H6N4O.C6H5N3O2.C5H5N5O.17C4H10/c1-11(2,3)16-9-8(7(5-12)14-16)13-6-15(4)10(9)17;1-9-6-3-2-5-7(12-6)10-4-11-8(5)13;1-5-2-9-3-6-7(5)8(12)11-4-10-6;1-5-2-3-9-7-6(5)8(12)11-4-10-7;11-7-3-1-2-6-8(12)9-4-5-10(6)7;8-4-1-2-9-6-5(4)7(12)11-3-10-6;8-5-2-1-4-6(11-5)9-3-10-7(4)12;1-4-5-6(11(2)10-4)8-3-9-7(5)12;11-7-5-1-2-8-3-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)9-4-10-7;11-7-5-2-1-3-8-6(5)4-9-10-7;3*1-10-3-9-5-4(10)6(11)8-2-7-5;1-4-5-6(11)7-2-9-10(5)3-8-4;1-4-2-8-10-5(4)6(11)7-3-9-10;1-3-4-5(10)7-2-8-6(4)11-9-3;1-10-3-4(8-9-10)6-2-7-5(3)11;17*1-4(2)3/h6H,1-4H3;2-4H,(H,10,11,12,13);2-4H,1H3,(H,10,11,12);2-4H,1H3,(H,9,10,11,12);1-5H,(H,9,12);2*1-3H,(H,9,10,11,12);3H,1-2H3,(H,8,9,12);1-4H,(H,9,10,11);1-4H,(H,8,9,10,11);1-4H,(H,10,11);3*2-3H,1H3,(H,7,8,11);2*2-3H,1H3,(H,7,9,11);2H,1H3,(H,7,8,10);2H,1H3,(H,6,7,11);17*4H,1-3H3/i;;;;;;;;;;;3D;2D;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one?
1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 3899.70 g/mol, XLogP of 31.68, 0 rotatable bonds, 17 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;5-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;7-chloro-3H-pyrido[2,3-d]pyrimidin-4-one;2-deuterio-7-methyl-1H-purin-6-one;8-deuterio-7-methyl-1H-purin-6-one;1,3-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;7-isocyano-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;3-methyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one;heptadecakis(2-methylpropane);7-methyl-1H-purin-6-one;5-methyl-3H-pyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3H-pyrido[2,3-d]pyrimidin-4-one;5-methyl-3H-pyrido[3,4-d]pyrimidin-4-one;1-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;2H-pyrido[1,2-a]pyrazine-1,6-dione;6H-pyrido[2,3-d]pyridazin-5-one;3H-pyrido[2,3-d]pyrimidin-4-one;3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 161006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).