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

C68H85Cl2F6N15O4 — CID 159705915

About 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

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 (PubChem CID 159705915) has the molecular formula C68H85Cl2F6N15O4 and a molecular weight of 1361.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159705915
• Molecular Formula: C68H85Cl2F6N15O4
• Molecular Weight: 1361.42 g/mol
• Exact Mass: 1359.62
• IUPAC Name: 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
• SMILES: C.C.C.COc1ccc(CN2C(=O)c3c(C)cc(N)cc3C23CCCCC3)cc1.Cc1cc(Nc2ncnc(N)c2C(F)(F)F)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCCCC1.Cl.Nc1ncnc(Cl)c1C(F)(F)F
• InChI: InChI=1S/C22H26N2O2.C19H20F3N5O.C19H23N5O.C5H3ClF3N3.3CH4.ClH/c1-15-12-17(23)13-19-20(15)21(25)24(22(19)10-4-3-5-11-22)14-16-6-8-18(26-2)9-7-16;1-10-7-11(26-16-14(19(20,21)22)15(23)24-9-25-16)8-12-13(10)17(28)27-18(12)5-3-2-4-6-18;1-11-8-13(23-17-12(2)16(20)21-10-22-17)9-14-15(11)18(25)24-19(14)6-4-3-5-7-19;6-3-2(5(7,8)9)4(10)12-1-11-3;;;;/h6-9,12-13H,3-5,10-11,14,23H2,1-2H3;7-9H,2-6H2,1H3,(H,27,28)(H3,23,24,25,26);8-10H,3-7H2,1-2H3,(H,24,25)(H3,20,21,22,23);1H,(H2,10,11,12);3*1H4;1H
• InChIKey: RZBXKBCXJPPYHD-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 293.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.42
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.COc1ccc(CN2C(=O)c3c(C)cc(N)cc3C23CCCCC3)cc1.Cc1cc(Nc2ncnc(N)c2C(F)(F)F)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2ncnc(N)c2C)cc2c1C(=O)NC21CCCCC1.Cl.Nc1ncnc(Cl)c1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is RZBXKBCXJPPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.C19H20F3N5O.C19H23N5O.C5H3ClF3N3.3CH4.ClH/c1-15-12-17(23)13-19-20(15)21(25)24(22(19)10-4-3-5-11-22)14-16-6-8-18(26-2)9-7-16;1-10-7-11(26-16-14(19(20,21)22)15(23)24-9-25-16)8-12-13(10)17(28)27-18(12)5-3-2-4-6-18;1-11-8-13(23-17-12(2)16(20)21-10-22-17)9-14-15(11)18(25)24-19(14)6-4-3-5-7-19;6-3-2(5(7,8)9)4(10)12-1-11-3;;;;/h6-9,12-13H,3-5,10-11,14,23H2,1-2H3;7-9H,2-6H2,1H3,(H,27,28)(H3,23,24,25,26);8-10H,3-7H2,1-2H3,(H,24,25)(H3,20,21,22,23);1H,(H2,10,11,12);3*1H4;1H.

What are the key properties of 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?

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 has a molecular weight of 1361.42 g/mol, XLogP of 15.82, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).