N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C33H41BrF3N5OSi — CID 151071401

IUPACN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C33H41BrF3N5OSi/c1-32(2)16-25(19-41(21-32)18-23-9-7-6-8-10-23)39-31-38-17-28(33(35,36)37)30(40-31)27-20-42(22-43-13-14-44(3,4)5)29-15-24(34)11-12-26(27)29/h6-12,15,17,20,25H,13-14,16,18-19,21-22H2,1-5H3,(H,38,39,40)/t25-/m0/s1
InChIKeyMIFDBGDVYBTZRB-VWLOTQADSA-N
MW688.71 g/mol
LogP8.90
Rot. Bonds10

About N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 151071401) has the molecular formula C33H41BrF3N5OSi and a molecular weight of 688.71 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID151071401
Molecular FormulaC33H41BrF3N5OSi
Molecular Weight688.71 g/mol
Exact Mass687.22
IUPAC NameN-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C33H41BrF3N5OSi/c1-32(2)16-25(19-41(21-32)18-23-9-7-6-8-10-23)39-31-38-17-28(33(35,36)37)30(40-31)27-20-42(22-43-13-14-44(3,4)5)29-15-24(34)11-12-26(27)29/h6-12,15,17,20,25H,13-14,16,18-19,21-22H2,1-5H3,(H,38,39,40)/t25-/m0/s1
InChIKeyMIFDBGDVYBTZRB-VWLOTQADSA-N
XLogP8.90
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162662821
4-(6-bromo-1-methylindol-3-yl)-N-ethylpyrimidin-2-amine;hydrochloride
CID 145974366
4-((3-aminophenyl)difluoromethyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 86690897
4-[(3-aminophenyl)-difluoromethyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 86690899
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330828
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331540
(3R,5S)-1-benzyl-5-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
CID 139339061
N-(2-bromopyridin-4-yl)-2-[6-(difluoromethyl)pyridin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 140891218
4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624166
4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751800
tert-butyl (3S)-3-[[4-[6-bromo-7-fluoro-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444044
N-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444289

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 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) is N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n2)CN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MIFDBGDVYBTZRB-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41BrF3N5OSi/c1-32(2)16-25(19-41(21-32)18-23-9-7-6-8-10-23)39-31-38-17-28(33(35,36)37)30(40-31)27-20-42(22-43-13-14-44(3,4)5)29-15-24(34)11-12-26(27)29/h6-12,15,17,20,25H,13-14,16,18-19,21-22H2,1-5H3,(H,38,39,40)/t25-/m0/s1.
What are the key properties of N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 688.71 g/mol, XLogP of 8.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 151071401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).