tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane

C116H131Cl4F17N20O15 — CID 157363176

About tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane

tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane (PubChem CID 157363176) has the molecular formula C116H131Cl4F17N20O15 and a molecular weight of 2510.23 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane
• PubChem CID: 157363176
• Molecular Formula: C116H131Cl4F17N20O15
• Molecular Weight: 2510.23 g/mol
• Exact Mass: 2506.86
• IUPAC Name: tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane
• SMILES: C.C.C.C.C.COc1cc(/N=C/N(C)C)c(C#N)cc1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1O[C@H]1CCN(C2COC2)CC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C2COC2)CC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCNCC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1O[C@@H]1CCN(C2COC2)CC1(F)F
• InChI: InChI=1S/C24H24ClF3N4O3.2C23H21ClF4N4O3.C21H28F2N4O4.C20H17ClF4N4O2.5CH4/c1-13-3-4-16(22(26)21(13)25)31-23-15-7-19(18(33-2)8-17(15)29-12-30-23)35-20-5-6-32(11-24(20,27)28)14-9-34-10-14;2*1-33-17-7-16-13(22(30-11-29-16)31-15-3-2-14(25)20(24)21(15)26)6-18(17)35-19-4-5-32(10-23(19,27)28)12-8-34-9-12;1-20(2,3)31-19(28)27-8-7-18(21(22,23)12-27)30-17-9-14(11-24)15(10-16(17)29-6)25-13-26(4)5;1-30-14-7-13-10(6-15(14)31-16-4-5-26-8-20(16,24)25)19(28-9-27-13)29-12-3-2-11(22)17(21)18(12)23;;;;;/h3-4,7-8,12,14,20H,5-6,9-11H2,1-2H3,(H,29,30,31);2*2-3,6-7,11-12,19H,4-5,8-10H2,1H3,(H,29,30,31);9-10,13,18H,7-8,12H2,1-6H3;2-3,6-7,9,16,26H,4-5,8H2,1H3,(H,27,28,29);5*1H4/b;;;25-13+;;;;;;/t20-;19-;;;;;;;;/m01......../s1
• InChIKey: BIWJJCXMBRAXMT-QWUFJNPDSA-N
• XLogP: 26.25
• TPSA: 361.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2510.23
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane?

The IUPAC name of tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane (CID 157363176) is tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane.

What is the SMILES notation for tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane?

The canonical SMILES for tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane is C.C.C.C.C.COc1cc(/N=C/N(C)C)c(C#N)cc1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1O[C@H]1CCN(C2COC2)CC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C2COC2)CC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCNCC1(F)F.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1O[C@@H]1CCN(C2COC2)CC1(F)F.

What is the InChIKey of tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane?

The InChIKey is BIWJJCXMBRAXMT-QWUFJNPDSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3.2C23H21ClF4N4O3.C21H28F2N4O4.C20H17ClF4N4O2.5CH4/c1-13-3-4-16(22(26)21(13)25)31-23-15-7-19(18(33-2)8-17(15)29-12-30-23)35-20-5-6-32(11-24(20,27)28)14-9-34-10-14;2*1-33-17-7-16-13(22(30-11-29-16)31-15-3-2-14(25)20(24)21(15)26)6-18(17)35-19-4-5-32(10-23(19,27)28)12-8-34-9-12;1-20(2,3)31-19(28)27-8-7-18(21(22,23)12-27)30-17-9-14(11-24)15(10-16(17)29-6)25-13-26(4)5;1-30-14-7-13-10(6-15(14)31-16-4-5-26-8-20(16,24)25)19(28-9-27-13)29-12-3-2-11(22)17(21)18(12)23;;;;;/h3-4,7-8,12,14,20H,5-6,9-11H2,1-2H3,(H,29,30,31);2*2-3,6-7,11-12,19H,4-5,8-10H2,1H3,(H,29,30,31);9-10,13,18H,7-8,12H2,1-6H3;2-3,6-7,9,16,26H,4-5,8H2,1H3,(H,27,28,29);5*1H4/b;;;25-13+;;;;;;/t20-;19-;;;;;;;;/m01......../s1.

What are the key properties of tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane?

tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane has a molecular weight of 2510.23 g/mol, XLogP of 26.25, 28 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenoxy]-3,3-difluoropiperidine-1-carboxylate;N-(3-chloro-2,4-difluorophenyl)-6-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2,4-difluorophenyl)-6-(3,3-difluoropiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;N-(3-chloro-2-fluoro-4-methylphenyl)-6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-7-methoxyquinazolin-4-amine;methane is sourced from PubChem (CID 157363176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).