5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate

C68H75BrCl3N15O9 — CID 159125131

IUPAC5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)ncn1.CC1(C)NC(=O)c2ccc(Nc3cc(N)ncn3)c(Cl)c21.COc1ccc(CN2C(=O)c3ccc(Br)c(Cl)c3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1
InChIInChI=1S/C27H30ClN5O4.C18H17BrClNO2.C14H14ClN5O.C9H14N4O2/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16;1-18(2)15-13(8-9-14(19)16(15)20)17(22)21(18)10-11-4-6-12(23-3)7-5-11;1-14(2)11-7(13(21)20-14)3-4-8(12(11)15)19-10-5-9(16)17-6-18-10;1-9(2,3)15-8(14)13-7-4-6(10)11-5-12-7/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35);4-9H,10H2,1-3H3;3-6H,1-2H3,(H,20,21)(H3,16,17,18,19);4-5H,1-3H3,(H3,10,11,12,13,14)
InChIKeyKGEJCDJLTYUHQC-UHFFFAOYSA-N
MW1432.71 g/mol
LogP14.96
Rot. Bonds12

About 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate

5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate (PubChem CID 159125131) has the molecular formula C68H75BrCl3N15O9 and a molecular weight of 1432.71 g/mol. Its IUPAC name is 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
PubChem CID159125131
Molecular FormulaC68H75BrCl3N15O9
Molecular Weight1432.71 g/mol
Exact Mass1429.41
IUPAC Name5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)ncn1.CC1(C)NC(=O)c2ccc(Nc3cc(N)ncn3)c(Cl)c21.COc1ccc(CN2C(=O)c3ccc(Br)c(Cl)c3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1
InChIInChI=1S/C27H30ClN5O4.C18H17BrClNO2.C14H14ClN5O.C9H14N4O2/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16;1-18(2)15-13(8-9-14(19)16(15)20)17(22)21(18)10-11-4-6-12(23-3)7-5-11;1-14(2)11-7(13(21)20-14)3-4-8(12(11)15)19-10-5-9(16)17-6-18-10;1-9(2,3)15-8(14)13-7-4-6(10)11-5-12-7/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35);4-9H,10H2,1-3H3;3-6H,1-2H3,(H,20,21)(H3,16,17,18,19);4-5H,1-3H3,(H3,10,11,12,13,14)
InChIKeyKGEJCDJLTYUHQC-UHFFFAOYSA-N
XLogP14.96
TPSA318.28 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.71
LogP ≤ 514.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;tert-butyl N-[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;tert-butyl N-(6-chloro-5-methylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;2,2-difluoro-1-phenylethanone
CID 157875190
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
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
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;tert-butyl N-[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;tert-butyl N-(6-chloro-5-methylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;2,2-difluoro-1-phenylethanone
CID 161837616
tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate
CID 129087797
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
5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;5-bromo-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;tert-butyl carbamate;tert-butyl N-[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]carbamate;4-chloro-6-methylpyrimidine;2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-5-[(6-methylpyrimidin-4-yl)amino]-3H-isoindol-1-one;methane;methanol;3-methyl-5-[(6-methylpyrimidin-4-yl)amino]-2,3-dihydroisoindol-1-one
CID 157283797
5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane
CID 157379808
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
CID 157486419
potassium;bis(5-[(6-aminopyrimidin-4-yl)amino]-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);N-(6-aminopyrimidin-4-yl)cyclopropanecarboxamide;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;N-[6-[[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[(7-chloro-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 157526028

Frequently Asked Questions

What is the IUPAC name of 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The IUPAC name of 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate (CID 159125131) is 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(N)ncn1.CC1(C)NC(=O)c2ccc(Nc3cc(N)ncn3)c(Cl)c21.COc1ccc(CN2C(=O)c3ccc(Br)c(Cl)c3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4cc(NC(=O)OC(C)(C)C)ncn4)c(Cl)c3C2(C)C)cc1.
What is the InChIKey of 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
The InChIKey is KGEJCDJLTYUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4.C18H17BrClNO2.C14H14ClN5O.C9H14N4O2/c1-26(2,3)37-25(35)32-21-13-20(29-15-30-21)31-19-12-11-18-22(23(19)28)27(4,5)33(24(18)34)14-16-7-9-17(36-6)10-8-16;1-18(2)15-13(8-9-14(19)16(15)20)17(22)21(18)10-11-4-6-12(23-3)7-5-11;1-14(2)11-7(13(21)20-14)3-4-8(12(11)15)19-10-5-9(16)17-6-18-10;1-9(2,3)15-8(14)13-7-4-6(10)11-5-12-7/h7-13,15H,14H2,1-6H3,(H2,29,30,31,32,35);4-9H,10H2,1-3H3;3-6H,1-2H3,(H,20,21)(H3,16,17,18,19);4-5H,1-3H3,(H3,10,11,12,13,14).
What are the key properties of 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate?
5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate has a molecular weight of 1432.71 g/mol, XLogP of 14.96, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-aminopyrimidin-4-yl)amino]-4-chloro-3,3-dimethyl-2H-isoindol-1-one;5-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[[4-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxoisoindol-5-yl]amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 159125131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).