N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide

C27H29Cl2FN4O2Si — CID 90006021

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cc2ccn(-c3ccccc3)c2cc1F
InChIInChI=1S/C27H29Cl2FN4O2Si/c1-27(2,3)37(4,5)36-14-13-34(26(35)23-24(28)31-17-32-25(23)29)22-15-18-11-12-33(21(18)16-20(22)30)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3
InChIKeyGFTVJJLILUFEIB-UHFFFAOYSA-N
MW559.55 g/mol
LogP7.53
Rot. Bonds7

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide (PubChem CID 90006021) has the molecular formula C27H29Cl2FN4O2Si and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide
PubChem CID90006021
Molecular FormulaC27H29Cl2FN4O2Si
Molecular Weight559.55 g/mol
Exact Mass558.14
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cc2ccn(-c3ccccc3)c2cc1F
InChIInChI=1S/C27H29Cl2FN4O2Si/c1-27(2,3)37(4,5)36-14-13-34(26(35)23-24(28)31-17-32-25(23)29)22-15-18-11-12-33(21(18)16-20(22)30)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3
InChIKeyGFTVJJLILUFEIB-UHFFFAOYSA-N
XLogP7.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9738658, Example 13
CID 86719989
US9738658, Example 22
CID 86720008
N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide
CID 162624209
4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
CID 162394768
4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624259
4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide
CID 162624263
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
CID 86712614
4-Amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde
CID 88536340
4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
CID 89256086
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[6-(trifluoromethyl)pyridin-3-yl]indol-5-yl]pyrimidine-5-carboxamide
CID 89256093
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
CID 89256096
N-[1-butyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-4,6-dichloro-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
CID 89256185

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide (CID 90006021) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide is CC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cc2ccn(-c3ccccc3)c2cc1F.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide?
The InChIKey is GFTVJJLILUFEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O2Si/c1-27(2,3)37(4,5)36-14-13-34(26(35)23-24(28)31-17-32-25(23)29)22-15-18-11-12-33(21(18)16-20(22)30)19-9-7-6-8-10-19/h6-12,15-17H,13-14H2,1-5H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-fluoro-1-phenylindol-5-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90006021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).