CID 167684851

C60H77B6Br2ClN18O4S2- — CID 167684851

IUPAC—
SMILESCS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12.Cc1cc(N)c(N(C)C)cc1N1CCC(N(C)C)CC1.Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(N(C)C)cc1N1CCC(N(C)C)CC1.[B]B([B])B([B])[B-]
InChIInChI=1S/C30H38BrN9O2S.C16H28N4.C14H11BrClN5O2S.B6/c1-19-15-25(27(39(4)5)16-26(19)40-13-9-20(10-14-40)38(2)3)36-30-34-17-22(31)29(37-30)35-23-7-8-24-28(33-12-11-32-24)21(23)18-43(6,41)42;1-12-10-14(17)16(19(4)5)11-15(12)20-8-6-13(7-9-20)18(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13;1-5(2)6(3)4/h7-8,11-12,15-17,20H,9-10,13-14,18H2,1-6H3,(H2,34,35,36,37);10-11,13H,6-9,17H2,1-5H3;2-6H,7H2,1H3,(H,19,20,21);/q;;;-1
InChIKeyRFJDSQQBBYLNDY-UHFFFAOYSA-N
MW1438.66 g/mol
LogP8.13
Rot. Bonds17

About CID 167684851

CID 167684851 (PubChem CID 167684851) has the molecular formula C60H77B6Br2ClN18O4S2- and a molecular weight of 1438.66 g/mol.

Molecular Properties

Compound NameCID 167684851
PubChem CID167684851
Molecular FormulaC60H77B6Br2ClN18O4S2-
Molecular Weight1438.66 g/mol
Exact Mass1436.44
IUPAC Name—
SMILESCS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12.Cc1cc(N)c(N(C)C)cc1N1CCC(N(C)C)CC1.Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(N(C)C)cc1N1CCC(N(C)C)CC1.[B]B([B])B([B])[B-]
InChIInChI=1S/C30H38BrN9O2S.C16H28N4.C14H11BrClN5O2S.B6/c1-19-15-25(27(39(4)5)16-26(19)40-13-9-20(10-14-40)38(2)3)36-30-34-17-22(31)29(37-30)35-23-7-8-24-28(33-12-11-32-24)21(23)18-43(6,41)42;1-12-10-14(17)16(19(4)5)11-15(12)20-8-6-13(7-9-20)18(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13;1-5(2)6(3)4/h7-8,11-12,15-17,20H,9-10,13-14,18H2,1-6H3,(H2,34,35,36,37);10-11,13H,6-9,17H2,1-5H3;2-6H,7H2,1H3,(H,19,20,21);/q;;;-1
InChIKeyRFJDSQQBBYLNDY-UHFFFAOYSA-N
XLogP8.13
TPSA252.95 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.66
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-5-methoxy-2-methylphenyl)-N,N-dimethylpiperidin-4-amine;N-(5-bromo-2-chloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-bromo-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine
CID 167638951
N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394725
CID 167598861
CID 167598861
CID 167618595
CID 167618595
CID 167619963
CID 167619963
5-chloro-4-N-[5-(ethylsulfonylmethyl)quinoxalin-6-yl]-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(ethylsulfonylmethyl)quinoxalin-6-amine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 167568052
N-[6-[[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
CID 169278228
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278260
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
5-bromo-2-N-[2-chloro-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174155115
5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]phenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine;N-(2,5-dichloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)piperidin-1-yl]aniline
CID 167571716
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide;N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]methanesulfonamide;2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
CID 167670189

Frequently Asked Questions

What is the IUPAC name of CID 167684851?
The IUPAC name of CID 167684851 (CID 167684851) is not available.
What is the SMILES notation for CID 167684851?
The canonical SMILES for CID 167684851 is CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12.Cc1cc(N)c(N(C)C)cc1N1CCC(N(C)C)CC1.Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(N(C)C)cc1N1CCC(N(C)C)CC1.[B]B([B])B([B])[B-].
What is the InChIKey of CID 167684851?
The InChIKey is RFJDSQQBBYLNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN9O2S.C16H28N4.C14H11BrClN5O2S.B6/c1-19-15-25(27(39(4)5)16-26(19)40-13-9-20(10-14-40)38(2)3)36-30-34-17-22(31)29(37-30)35-23-7-8-24-28(33-12-11-32-24)21(23)18-43(6,41)42;1-12-10-14(17)16(19(4)5)11-15(12)20-8-6-13(7-9-20)18(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13;1-5(2)6(3)4/h7-8,11-12,15-17,20H,9-10,13-14,18H2,1-6H3,(H2,34,35,36,37);10-11,13H,6-9,17H2,1-5H3;2-6H,7H2,1H3,(H,19,20,21);/q;;;-1.
What are the key properties of CID 167684851?
CID 167684851 has a molecular weight of 1438.66 g/mol, XLogP of 8.13, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167684851 is sourced from PubChem (CID 167684851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).