(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane

C66H89Br2ClN10O2Si2 — CID 163779430

IUPAC(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C33H44BrN5OSi.C19H23BrClN3OSi.C14H22N2/c1-24-18-35-32(36-27-17-33(2,3)22-38(20-27)19-25-10-8-7-9-11-25)37-31(24)29-21-39(23-40-14-15-41(4,5)6)30-16-26(34)12-13-28(29)30;1-13-10-22-19(21)23-18(13)16-11-24(12-25-7-8-26(2,3)4)17-9-14(20)5-6-15(16)17;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12/h7-13,16,18,21,27H,14-15,17,19-20,22-23H2,1-6H3,(H,35,36,37);5-6,9-11H,7-8,12H2,1-4H3;3-7,13H,8-11,15H2,1-2H3/t27-;;13-/m0.0/s1
InChIKeyMNJIOWMUXCVMKE-WXOBCQRASA-N
MW1305.94 g/mol
LogP16.57
Rot. Bonds18

About (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane

(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 163779430) has the molecular formula C66H89Br2ClN10O2Si2 and a molecular weight of 1305.94 g/mol. Its IUPAC name is (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID163779430
Molecular FormulaC66H89Br2ClN10O2Si2
Molecular Weight1305.94 g/mol
Exact Mass1302.48
IUPAC Name(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C33H44BrN5OSi.C19H23BrClN3OSi.C14H22N2/c1-24-18-35-32(36-27-17-33(2,3)22-38(20-27)19-25-10-8-7-9-11-25)37-31(24)29-21-39(23-40-14-15-41(4,5)6)30-16-26(34)12-13-28(29)30;1-13-10-22-19(21)23-18(13)16-11-24(12-25-7-8-26(2,3)4)17-9-14(20)5-6-15(16)17;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12/h7-13,16,18,21,27H,14-15,17,19-20,22-23H2,1-6H3,(H,35,36,37);5-6,9-11H,7-8,12H2,1-4H3;3-7,13H,8-11,15H2,1-2H3/t27-;;13-/m0.0/s1
InChIKeyMNJIOWMUXCVMKE-WXOBCQRASA-N
XLogP16.57
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.94
LogP ≤ 516.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
CID 150879483
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 151071401
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163470029
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole;2-[[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl]methoxy]ethyl-trimethylsilane
CID 163729406
2-[[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl]methoxy]ethyl-trimethylsilane;1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 164046368
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;bis(sulfur dioxide)
CID 167586087
4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-cyclohexyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 173814902
aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane
CID 157438091
2-(4-bromophenyl)-1-phenylimidazo[4,5-c]pyridine;9,9-dimethyl-10H-acridine;9,9-dimethyl-10-[4-(1-phenylimidazo[4,5-c]pyridin-2-yl)phenyl]acridine;methane
CID 158746989
sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate
CID 159055985
2-[[7-bromo-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane;1-cyclopropylpiperazine;2-[[7-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 159954114
(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(7-bromo-6-isocyano-1H-indol-3-yl)-5-methylpyrimidin-2-amine;7-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-6-isocyano-1H-indole;methane
CID 161527575

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane (CID 163779430) is (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane is CC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2cc(Br)ccc12.
What is the InChIKey of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is MNJIOWMUXCVMKE-WXOBCQRASA-N. The full InChI is InChI=1S/C33H44BrN5OSi.C19H23BrClN3OSi.C14H22N2/c1-24-18-35-32(36-27-17-33(2,3)22-38(20-27)19-25-10-8-7-9-11-25)37-31(24)29-21-39(23-40-14-15-41(4,5)6)30-16-26(34)12-13-28(29)30;1-13-10-22-19(21)23-18(13)16-11-24(12-25-7-8-26(2,3)4)17-9-14(20)5-6-15(16)17;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12/h7-13,16,18,21,27H,14-15,17,19-20,22-23H2,1-6H3,(H,35,36,37);5-6,9-11H,7-8,12H2,1-4H3;3-7,13H,8-11,15H2,1-2H3/t27-;;13-/m0.0/s1.
What are the key properties of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane?
(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1305.94 g/mol, XLogP of 16.57, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 163779430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).