4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

C33H43F3N6O2Si — CID 152599048

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C33H43F3N6O2Si/c1-21-30(22(2)44-40-21)23-11-12-24-25(19-42(29(24)17-23)20-43-15-16-45(3,4)5)31-26(33(34,35)36)18-37-32(39-31)38-27-9-8-10-28(27)41-13-6-7-14-41/h11-12,17-19,27-28H,6-10,13-16,20H2,1-5H3,(H,37,38,39)/t27-,28-/m0/s1
InChIKeyYXCYKKYVGWOIBB-NSOVKSMOSA-N
MW640.83 g/mol
LogP8.13
Rot. Bonds10

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 152599048) has the molecular formula C33H43F3N6O2Si and a molecular weight of 640.83 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID152599048
Molecular FormulaC33H43F3N6O2Si
Molecular Weight640.83 g/mol
Exact Mass640.32
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C33H43F3N6O2Si/c1-21-30(22(2)44-40-21)23-11-12-24-25(19-42(29(24)17-23)20-43-15-16-45(3,4)5)31-26(33(34,35)36)18-37-32(39-31)38-27-9-8-10-28(27)41-13-6-7-14-41/h11-12,17-19,27-28H,6-10,13-16,20H2,1-5H3,(H,37,38,39)/t27-,28-/m0/s1
InChIKeyYXCYKKYVGWOIBB-NSOVKSMOSA-N
XLogP8.13
TPSA81.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 152599048) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YXCYKKYVGWOIBB-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H43F3N6O2Si/c1-21-30(22(2)44-40-21)23-11-12-24-25(19-42(29(24)17-23)20-43-15-16-45(3,4)5)31-26(33(34,35)36)18-37-32(39-31)38-27-9-8-10-28(27)41-13-6-7-14-41/h11-12,17-19,27-28H,6-10,13-16,20H2,1-5H3,(H,37,38,39)/t27-,28-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 640.83 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 152599048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).