bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

C71H94N18O6 — CID 159968668

IUPACbis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.COc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.Cc1nc(N2CCOCC2)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)NC1=O
InChIInChI=1S/2C24H32N6O2.C23H30N6O2/c2*1-28(2)24(18-10-5-4-6-11-18)14-23(15-24)16-29(19-12-26-21(25)27-20(19)32-3)22(31)30(23)13-17-8-7-9-17;1-17-19(13-24-20(25-17)28-9-11-31-12-10-28)29-16-22(26-21(29)30)14-23(15-22,27(2)3)18-7-5-4-6-8-18/h2*4-6,10-12,17H,7-9,13-16H2,1-3H3,(H2,25,26,27);4-8,13H,9-12,14-16H2,1-3H3,(H,26,30)
InChIKeyOEGJHMBZPIYBMN-UHFFFAOYSA-N
MW1295.65 g/mol
LogP8.34
Rot. Bonds16

About bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 159968668) has the molecular formula C71H94N18O6 and a molecular weight of 1295.65 g/mol. Its IUPAC name is bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Namebis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
PubChem CID159968668
Molecular FormulaC71H94N18O6
Molecular Weight1295.65 g/mol
Exact Mass1294.76
IUPAC Namebis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.COc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.Cc1nc(N2CCOCC2)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)NC1=O
InChIInChI=1S/2C24H32N6O2.C23H30N6O2/c2*1-28(2)24(18-10-5-4-6-11-18)14-23(15-24)16-29(19-12-26-21(25)27-20(19)32-3)22(31)30(23)13-17-8-7-9-17;1-17-19(13-24-20(25-17)28-9-11-31-12-10-28)29-16-22(26-21(29)30)14-23(15-22,27(2)3)18-7-5-4-6-8-18/h2*4-6,10-12,17H,7-9,13-16H2,1-3H3,(H2,25,26,27);4-8,13H,9-12,14-16H2,1-3H3,(H,26,30)
InChIKeyOEGJHMBZPIYBMN-UHFFFAOYSA-N
XLogP8.34
TPSA249.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.65
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

5-(Cyclopropylmethyl)-7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one;7-[6-(difluoromethyl)-4-methyl-3-pyridinyl]-2-(dimethylamino)-2-(3-fluorophenyl)-5,7-diazaspiro[3.4]octan-6-one;2-(dimethylamino)-5-[(3-fluorooxetan-3-yl)methyl]-2-(3-fluorophenyl)-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one
CID 159117558
3-[2-Cyclopropyl-4-[2-hydroxyethyl(methyl)amino]pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 159179305
2-(Dimethylamino)-5-[(1-fluorocyclopropyl)methyl]-2-(3-fluorophenyl)-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one;2-(dimethylamino)-2-(3-fluorophenyl)-5-[(1-hydroxycyclobutyl)methyl]-7-[5-(trifluoromethoxy)-2-pyridinyl]-5,7-diazaspiro[3.4]octan-6-one;2-(dimethylamino)-7-(2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
CID 160628251
2-[3-(2-cyanopyrimidin-5-yl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;1-(cyclobutylmethyl)-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-(4-methoxybutyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile;5-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methoxypyrimidine-2-carbonitrile
CID 161314623
8-[4-[1-[3-[8-[4-[1-[3-[8-anilino-2-[bis(3-methylbutyl)carbamoyl]purin-9-yl]propyl]piperidin-2-yl]anilino]-2-[bis(3-methylbutyl)carbamoyl]-6-methoxypurin-9-yl]propyl]piperidin-2-yl]anilino]-6-methyl-N,N-bis(3-methylbutyl)-9-(3-piperidin-1-ylpropyl)purine-2-carboxamide
CID 124005147
Bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
CID 158079762
5-[1-(Cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methoxypyrimidine-2-carbonitrile;5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrazine-2-carbonitrile;5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile;5-[8-(dimethylamino)-1-(2-methoxyethyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrazine-2-carbonitrile
CID 158436340
5-[1-(Cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methoxypyrimidine-2-carbonitrile;5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrazine-2-carbonitrile;5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile;5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide;5-[8-(dimethylamino)-1-(2-methoxyethyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
CID 158478385
8-(Dimethylamino)-3-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;bis(5-[8-(ethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methoxypyrimidine-2-carbonitrile);methyl 2-[4-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetate
CID 158552945
4-[1-(Cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile;5-[8-(dimethylamino)-1-(2-methoxyethyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-methoxypyrimidine-2-carbonitrile;4-[8-(dimethylamino)-1-(2-methoxyethyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile;4-methoxy-5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
CID 160422807
Bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
CID 160816343
Bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)
CID 160819572

Frequently Asked Questions

What is the IUPAC name of bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (CID 159968668) is bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is COc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.COc1nc(N)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)N(CC2CCC2)C1=O.Cc1nc(N2CCOCC2)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)NC1=O.
What is the InChIKey of bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is OEGJHMBZPIYBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32N6O2.C23H30N6O2/c2*1-28(2)24(18-10-5-4-6-11-18)14-23(15-24)16-29(19-12-26-21(25)27-20(19)32-3)22(31)30(23)13-17-8-7-9-17;1-17-19(13-24-20(25-17)28-9-11-31-12-10-28)29-16-22(26-21(29)30)14-23(15-22,27(2)3)18-7-5-4-6-8-18/h2*4-6,10-12,17H,7-9,13-16H2,1-3H3,(H2,25,26,27);4-8,13H,9-12,14-16H2,1-3H3,(H,26,30).
What are the key properties of bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 1295.65 g/mol, XLogP of 8.34, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(2-amino-4-methoxypyrimidin-5-yl)-5-(cyclobutylmethyl)-2-(dimethylamino)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 159968668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).