tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine

C119H162Cl4F15N31O17S8 — CID 159305072

About tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine

tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine (PubChem CID 159305072) has the molecular formula C119H162Cl4F15N31O17S8 and a molecular weight of 2982.12 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine
• PubChem CID: 159305072
• Molecular Formula: C119H162Cl4F15N31O17S8
• Molecular Weight: 2982.12 g/mol
• Exact Mass: 2977.90
• IUPAC Name: tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine
• SMILES: C.CC(C)S(=O)(=O)c1nn(C)cc1N.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Cl)ncc1C(F)(F)F.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Cl)ncc1C(F)(F)F.CS.CS.CS.Cc1cc(N)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2.FC(F)(F)c1cnc(Cl)nc1Cl
• InChI: InChI=1S/C32H42F3N7O5S.C27H34F3N7O3S.C20H30N2O3.2C12H13ClF3N5O2S.C7H13N3O2S.C5HCl2F3N2.3CH4S.CH4/c1-17(2)48(44,45)28-24(16-41(8)40-28)37-27-22(32(33,34)35)15-36-29(39-27)38-23-13-18(3)25(21-14-19(4)46-26(21)23)20-9-11-42(12-10-20)30(43)47-31(5,6)7;1-14(2)41(38,39)25-21(13-37(5)36-25)33-24-19(27(28,29)30)12-32-26(35-24)34-20-10-15(3)22(17-6-8-31-9-7-17)18-11-16(4)40-23(18)20;1-12-10-16(21)18-15(11-13(2)24-18)17(12)14-6-8-22(9-7-14)19(23)25-20(3,4)5;2*1-6(2)24(22,23)10-8(5-21(3)20-10)18-9-7(12(14,15)16)4-17-11(13)19-9;1-5(2)13(11,12)7-6(8)4-10(3)9-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3*1-2;/h13,15-17,19-20H,9-12,14H2,1-8H3,(H2,36,37,38,39);10,12-14,16-17,31H,6-9,11H2,1-5H3,(H2,32,33,34,35);10,13-14H,6-9,11,21H2,1-5H3;2*4-6H,1-3H3,(H,17,18,19);4-5H,8H2,1-3H3;1H;3*2H,1H3;1H4/t19-;16-;13-;;;;;;;;/m111......../s1
• InChIKey: LBUWQMISVLDBLP-YSRCQBBGSA-N
• XLogP: 26.53
• TPSA: 611.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 49
• Rotatable Bonds: 25
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2982.12
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine?

The IUPAC name of tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine (CID 159305072) is tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine.

What is the SMILES notation for tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine?

The canonical SMILES for tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine is C.CC(C)S(=O)(=O)c1nn(C)cc1N.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Cl)ncc1C(F)(F)F.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Cl)ncc1C(F)(F)F.CS.CS.CS.Cc1cc(N)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2.FC(F)(F)c1cnc(Cl)nc1Cl.

What is the InChIKey of tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine?

The InChIKey is LBUWQMISVLDBLP-YSRCQBBGSA-N. The full InChI is InChI=1S/C32H42F3N7O5S.C27H34F3N7O3S.C20H30N2O3.2C12H13ClF3N5O2S.C7H13N3O2S.C5HCl2F3N2.3CH4S.CH4/c1-17(2)48(44,45)28-24(16-41(8)40-28)37-27-22(32(33,34)35)15-36-29(39-27)38-23-13-18(3)25(21-14-19(4)46-26(21)23)20-9-11-42(12-10-20)30(43)47-31(5,6)7;1-14(2)41(38,39)25-21(13-37(5)36-25)33-24-19(27(28,29)30)12-32-26(35-24)34-20-10-15(3)22(17-6-8-31-9-7-17)18-11-16(4)40-23(18)20;1-12-10-16(21)18-15(11-13(2)24-18)17(12)14-6-8-22(9-7-14)19(23)25-20(3,4)5;2*1-6(2)24(22,23)10-8(5-21(3)20-10)18-9-7(12(14,15)16)4-17-11(13)19-9;1-5(2)13(11,12)7-6(8)4-10(3)9-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3*1-2;/h13,15-17,19-20H,9-12,14H2,1-8H3,(H2,36,37,38,39);10,12-14,16-17,31H,6-9,11H2,1-5H3,(H2,32,33,34,35);10,13-14H,6-9,11,21H2,1-5H3;2*4-6H,1-3H3,(H,17,18,19);4-5H,8H2,1-3H3;1H;3*2H,1H3;1H4/t19-;16-;13-;;;;;;;;/m111......../s1.

What are the key properties of tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine?

tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine has a molecular weight of 2982.12 g/mol, XLogP of 26.53, 25 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;bis(2-chloro-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine);2,4-dichloro-5-(trifluoromethyl)pyrimidine;2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;methane;methanethiol;1-methyl-3-propan-2-ylsulfonylpyrazol-4-amine is sourced from PubChem (CID 159305072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).