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

C101H147Cl4N21O13S5 — CID 158557167

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

tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol (PubChem CID 158557167) has the molecular formula C101H147Cl4N21O13S5 and a molecular weight of 2165.57 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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol.

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol
• PubChem CID: 158557167
• Molecular Formula: C101H147Cl4N21O13S5
• Molecular Weight: 2165.57 g/mol
• Exact Mass: 2161.88
• 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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol
• SMILES: C.C.CC(C)CS(=O)(=O)c1nn(C2CC2)cc1Nc1nc(Cl)ncc1Cl.CS.CS.Cc1cc(N)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2
• InChI: InChI=1S/C34H46ClN7O5S.C29H38ClN7O3S.C20H30N2O3.C14H17Cl2N5O2S.2CH4S.2CH4/c1-19(2)18-48(44,45)31-27(17-42(40-31)23-8-9-23)37-30-25(35)16-36-32(39-30)38-26-14-20(3)28(24-15-21(4)46-29(24)26)22-10-12-41(13-11-22)33(43)47-34(5,6)7;1-16(2)15-41(38,39)28-24(14-37(36-28)20-5-6-20)33-27-22(30)13-32-29(35-27)34-23-11-17(3)25(19-7-9-31-10-8-19)21-12-18(4)40-26(21)23;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;1-8(2)7-24(22,23)13-11(6-21(20-13)9-3-4-9)18-12-10(15)5-17-14(16)19-12;2*1-2;;/h14,16-17,19,21-23H,8-13,15,18H2,1-7H3,(H2,36,37,38,39);11,13-14,16,18-20,31H,5-10,12,15H2,1-4H3,(H2,32,33,34,35);10,13-14H,6-9,11,21H2,1-5H3;5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,19);2*2H,1H3;2*1H4/t21-;18-;13-;;;;;/m111...../s1
• InChIKey: HQKYOKJCALZYBQ-JCSHNIPHSA-N
• XLogP: 22.87
• TPSA: 418.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.57
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol?

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol (CID 158557167) is tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol.

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol?

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol is C.C.CC(C)CS(=O)(=O)c1nn(C2CC2)cc1Nc1nc(Cl)ncc1Cl.CS.CS.Cc1cc(N)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCNCC1)C[C@@H](C)O2.

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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol?

The InChIKey is HQKYOKJCALZYBQ-JCSHNIPHSA-N. The full InChI is InChI=1S/C34H46ClN7O5S.C29H38ClN7O3S.C20H30N2O3.C14H17Cl2N5O2S.2CH4S.2CH4/c1-19(2)18-48(44,45)31-27(17-42(40-31)23-8-9-23)37-30-25(35)16-36-32(39-30)38-26-14-20(3)28(24-15-21(4)46-29(24)26)22-10-12-41(13-11-22)33(43)47-34(5,6)7;1-16(2)15-41(38,39)28-24(14-37(36-28)20-5-6-20)33-27-22(30)13-32-29(35-27)34-23-11-17(3)25(19-7-9-31-10-8-19)21-12-18(4)40-26(21)23;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;1-8(2)7-24(22,23)13-11(6-21(20-13)9-3-4-9)18-12-10(15)5-17-14(16)19-12;2*1-2;;/h14,16-17,19,21-23H,8-13,15,18H2,1-7H3,(H2,36,37,38,39);11,13-14,16,18-20,31H,5-10,12,15H2,1-4H3,(H2,32,33,34,35);10,13-14H,6-9,11,21H2,1-5H3;5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,19);2*2H,1H3;2*1H4/t21-;18-;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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol?

tert-butyl 4-[(2R)-7-amino-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol has a molecular weight of 2165.57 g/mol, XLogP of 22.87, 25 rotatable bonds, 9 hydrogen bond donors, and 34 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)-7-[[5-chloro-4-[[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]amino]pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate;5-chloro-4-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;2,5-dichloro-N-[1-cyclopropyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidin-4-amine;methane;methanethiol is sourced from PubChem (CID 158557167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).