4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)

C83H86Br2F8N20O5 — CID 158413553

IUPAC4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCN(CC(F)F)CC3)cc1.Cc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.N#Cc1cncnc1N
InChIInChI=1S/C23H25BrF2N2O2.2C20H20F2N6O.C15H17BrF2N2O.C5H4N4/c1-15-11-17(24)12-19-21(15)22(29)28(13-16-3-5-18(30-2)6-4-16)23(19)7-9-27(10-8-23)14-20(25)26;2*1-12-6-14(26-18-13(8-23)9-24-11-25-18)7-15-17(12)19(29)27-20(15)2-4-28(5-3-20)10-16(21)22;1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18;6-1-4-2-8-3-9-5(4)7/h3-6,11-12,20H,7-10,13-14H2,1-2H3;2*6-7,9,11,16H,2-5,10H2,1H3,(H,27,29)(H,24,25,26);6-7,12H,2-5,8H2,1H3,(H,19,21);2-3H,(H2,7,8,9)
InChIKeyGZPHZERSUIZHIH-UHFFFAOYSA-N
MW1755.53 g/mol
LogP13.37
Rot. Bonds15

About 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)

4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) (PubChem CID 158413553) has the molecular formula C83H86Br2F8N20O5 and a molecular weight of 1755.53 g/mol. Its IUPAC name is 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile).

Molecular Properties

Compound Name4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)
PubChem CID158413553
Molecular FormulaC83H86Br2F8N20O5
Molecular Weight1755.53 g/mol
Exact Mass1752.53
IUPAC Name4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCN(CC(F)F)CC3)cc1.Cc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.N#Cc1cncnc1N
InChIInChI=1S/C23H25BrF2N2O2.2C20H20F2N6O.C15H17BrF2N2O.C5H4N4/c1-15-11-17(24)12-19-21(15)22(29)28(13-16-3-5-18(30-2)6-4-16)23(19)7-9-27(10-8-23)14-20(25)26;2*1-12-6-14(26-18-13(8-23)9-24-11-25-18)7-15-17(12)19(29)27-20(15)2-4-28(5-3-20)10-16(21)22;1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18;6-1-4-2-8-3-9-5(4)7/h3-6,11-12,20H,7-10,13-14H2,1-2H3;2*6-7,9,11,16H,2-5,10H2,1H3,(H,27,29)(H,24,25,26);6-7,12H,2-5,8H2,1H3,(H,19,21);2-3H,(H2,7,8,9)
InChIKeyGZPHZERSUIZHIH-UHFFFAOYSA-N
XLogP13.37
TPSA328.59 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001755.53
LogP ≤ 513.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) with MolForge

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Related Compounds

5'-amino-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;6-chloro-5-(trifluoromethyl)pyrimidin-4-amine;hydrochloride
CID 157916529
sodium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide;5'-bromo-2,2-difluoro-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-bromo-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-iodo-6-methylbenzoic acid;2,2-difluorocyclohexan-1-amine;N-[6-[(2',2'-difluoro-7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;methane;oxolane;hydroxide
CID 157971252
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide;5'-bromo-2,2-difluoro-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-bromo-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-iodo-6-methylbenzoic acid;2,2-difluorocyclohexan-1-amine;oxolane
CID 157988515
5'-amino-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;6-chloro-5-(trifluoromethyl)pyrimidin-4-amine;methane;hydrochloride
CID 159705915
sodium;5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;5-bromo-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one;methane;N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 160011970
N-(6-aminopyrimidin-4-yl)acetamide;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;tert-butyl N-(6-acetamidopyrimidin-4-yl)carbamate;tert-butyl N-(6-chloropyrimidin-4-yl)carbamate;6-chloropyrimidin-4-amine;N-[6-[[2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]amino]pyrimidin-4-yl]acetamide;bis(N-[6-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]acetamide);oxolane;hydrochloride
CID 157074141
5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine
CID 157171723
bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;4-chloro-7H-cyclopenta[d]pyrimidine;(4-methoxyphenyl)methanamine;N-[(4-methoxyphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-amine;2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
CID 157180306
4-aminopyrimidine-5-carbonitrile;5-bromo-2-[(4-methoxyphenyl)methyl]-1',7-dimethylspiro[isoindole-3,4'-piperidine]-1-one;bis(4-[(1',7-dimethyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl)amino]pyrimidine-5-carbonitrile);4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile
CID 157193390
5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine
CID 157314108
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 157323391
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one
CID 157343135

Frequently Asked Questions

What is the IUPAC name of 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)?
The IUPAC name of 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) (CID 158413553) is 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile).
What is the SMILES notation for 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)?
The canonical SMILES for 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) is COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCN(CC(F)F)CC3)cc1.Cc1cc(Br)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCN(CC(F)F)CC1.N#Cc1cncnc1N.
What is the InChIKey of 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)?
The InChIKey is GZPHZERSUIZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N2O2.2C20H20F2N6O.C15H17BrF2N2O.C5H4N4/c1-15-11-17(24)12-19-21(15)22(29)28(13-16-3-5-18(30-2)6-4-16)23(19)7-9-27(10-8-23)14-20(25)26;2*1-12-6-14(26-18-13(8-23)9-24-11-25-18)7-15-17(12)19(29)27-20(15)2-4-28(5-3-20)10-16(21)22;1-9-6-10(16)7-11-13(9)14(21)19-15(11)2-4-20(5-3-15)8-12(17)18;6-1-4-2-8-3-9-5(4)7/h3-6,11-12,20H,7-10,13-14H2,1-2H3;2*6-7,9,11,16H,2-5,10H2,1H3,(H,27,29)(H,24,25,26);6-7,12H,2-5,8H2,1H3,(H,19,21);2-3H,(H2,7,8,9).
What are the key properties of 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile)?
4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) has a molecular weight of 1755.53 g/mol, XLogP of 13.37, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopyrimidine-5-carbonitrile;5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;5-bromo-1'-(2,2-difluoroethyl)-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;bis(4-[[1'-(2,2-difluoroethyl)-7-methyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile) is sourced from PubChem (CID 158413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).