tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)

C64H76BBrN10O10S2 — CID 163637537

IUPACtert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O
InChIInChI=1S/C35H44BN5O4.C29H32BrN5O2.2O2S/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36;1-19-16-31-27(32-21-9-8-14-34(17-21)28(36)37-29(2,3)4)33-26(19)24-18-35(22-10-6-5-7-11-22)25-15-20(30)12-13-23(24)25;2*1-3-2/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39);5-7,10-13,15-16,18,21H,8-9,14,17H2,1-4H3,(H,31,32,33);;/t25-;21-;;/m00../s1
InChIKeyIBMDNCGNNVTIJP-SWBWNPHZSA-N
MW1300.22 g/mol
LogP12.14
Rot. Bonds9

About tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)

tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) (PubChem CID 163637537) has the molecular formula C64H76BBrN10O10S2 and a molecular weight of 1300.22 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide).

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
PubChem CID163637537
Molecular FormulaC64H76BBrN10O10S2
Molecular Weight1300.22 g/mol
Exact Mass1298.45
IUPAC Nametert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O
InChIInChI=1S/C35H44BN5O4.C29H32BrN5O2.2O2S/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36;1-19-16-31-27(32-21-9-8-14-34(17-21)28(36)37-29(2,3)4)33-26(19)24-18-35(22-10-6-5-7-11-22)25-15-20(30)12-13-23(24)25;2*1-3-2/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39);5-7,10-13,15-16,18,21H,8-9,14,17H2,1-4H3,(H,31,32,33);;/t25-;21-;;/m00../s1
InChIKeyIBMDNCGNNVTIJP-SWBWNPHZSA-N
XLogP12.14
TPSA231.30 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.22
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1-phenylindole;tert-butyl (3S,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3S,4S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate;bis(sulfur dioxide)
CID 163999689
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376042
4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine
CID 163581125
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 151690731
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[1-phenyl-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163990129
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444172

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) (CID 163637537) is tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide).
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The InChIKey is IBMDNCGNNVTIJP-SWBWNPHZSA-N. The full InChI is InChI=1S/C35H44BN5O4.C29H32BrN5O2.2O2S/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36;1-19-16-31-27(32-21-9-8-14-34(17-21)28(36)37-29(2,3)4)33-26(19)24-18-35(22-10-6-5-7-11-22)25-15-20(30)12-13-23(24)25;2*1-3-2/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39);5-7,10-13,15-16,18,21H,8-9,14,17H2,1-4H3,(H,31,32,33);;/t25-;21-;;/m00../s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) has a molecular weight of 1300.22 g/mol, XLogP of 12.14, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) is sourced from PubChem (CID 163637537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).