CID 91469812

C48H50BBrF4N7O4S — CID 91469812

IUPAC—
SMILESC=C(C)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.C=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.[B]=NS
InChIInChI=1S/C24H24BrF2N3O2.C24H25F2N3O2.BHNS/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17;1-15(2)22-16(3)28(13-18-19(25)11-8-12-20(18)26)24(31)29(23(22)30)14-21(27-4)17-9-6-5-7-10-17;1-2-3/h4-11,21,28H,1,12-14H2,2-3H3;5-12,21,27H,1,13-14H2,2-4H3;3H/t2*21-;/m00./s1
InChIKeyQJVZIFFMTHBWTL-HRQBZJEISA-N
MW987.75 g/mol
LogP7.84
Rot. Bonds15

About CID 91469812

CID 91469812 (PubChem CID 91469812) has the molecular formula C48H50BBrF4N7O4S and a molecular weight of 987.75 g/mol.

Molecular Properties

Compound NameCID 91469812
PubChem CID91469812
Molecular FormulaC48H50BBrF4N7O4S
Molecular Weight987.75 g/mol
Exact Mass986.29
IUPAC Name—
SMILESC=C(C)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.C=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.[B]=NS
InChIInChI=1S/C24H24BrF2N3O2.C24H25F2N3O2.BHNS/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17;1-15(2)22-16(3)28(13-18-19(25)11-8-12-20(18)26)24(31)29(23(22)30)14-21(27-4)17-9-6-5-7-10-17;1-2-3/h4-11,21,28H,1,12-14H2,2-3H3;5-12,21,27H,1,13-14H2,2-4H3;3H/t2*21-;/m00./s1
InChIKeyQJVZIFFMTHBWTL-HRQBZJEISA-N
XLogP7.84
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.75
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
CID 59991024
1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 58804627
N-[(1R)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-methylboronamidic acid
CID 164943035
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 71047299
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
CID 67143348
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
CID 67143512
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-morpholin-4-ylpyrimidine-2,4-dione
CID 67144433
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 67143590
2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid
CID 44587401
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67144407
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040
3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
CID 67143599

Frequently Asked Questions

What is the IUPAC name of CID 91469812?
The IUPAC name of CID 91469812 (CID 91469812) is not available.
What is the SMILES notation for CID 91469812?
The canonical SMILES for CID 91469812 is C=C(C)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.C=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.[B]=NS.
What is the InChIKey of CID 91469812?
The InChIKey is QJVZIFFMTHBWTL-HRQBZJEISA-N. The full InChI is InChI=1S/C24H24BrF2N3O2.C24H25F2N3O2.BHNS/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17;1-15(2)22-16(3)28(13-18-19(25)11-8-12-20(18)26)24(31)29(23(22)30)14-21(27-4)17-9-6-5-7-10-17;1-2-3/h4-11,21,28H,1,12-14H2,2-3H3;5-12,21,27H,1,13-14H2,2-4H3;3H/t2*21-;/m00./s1.
What are the key properties of CID 91469812?
CID 91469812 has a molecular weight of 987.75 g/mol, XLogP of 7.84, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91469812 is sourced from PubChem (CID 91469812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).