CID 167619963

C60H77B2Br2ClN18O6S2- — CID 167619963

IUPAC—
SMILESCCc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)CC1.CN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.[B][B-]
InChIInChI=1S/C30H38BrN9O3S.C16H27N3O.C14H12BrClN6O2S.B2/c1-7-19-16-24(26(43-5)17-25(19)40-14-10-20(11-15-40)38(2)3)36-30-34-18-21(31)29(37-30)35-23-9-8-22-27(33-13-12-32-22)28(23)39(4)44(6,41)42;1-5-12-10-14(17)16(20-4)11-15(12)19-8-6-13(7-9-19)18(2)3;1-22(25(2,23)24)12-10(4-3-9-11(12)18-6-5-17-9)20-13-8(15)7-19-14(16)21-13;1-2/h8-9,12-13,16-18,20H,7,10-11,14-15H2,1-6H3,(H2,34,35,36,37);10-11,13H,5-9,17H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1
InChIKeyBRBAHNYQODLXOI-UHFFFAOYSA-N
MW1427.41 g/mol
LogP9.75
Rot. Bonds18

About CID 167619963

CID 167619963 (PubChem CID 167619963) has the molecular formula C60H77B2Br2ClN18O6S2- and a molecular weight of 1427.41 g/mol.

Molecular Properties

Compound NameCID 167619963
PubChem CID167619963
Molecular FormulaC60H77B2Br2ClN18O6S2-
Molecular Weight1427.41 g/mol
Exact Mass1424.40
IUPAC Name—
SMILESCCc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)CC1.CN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.[B][B-]
InChIInChI=1S/C30H38BrN9O3S.C16H27N3O.C14H12BrClN6O2S.B2/c1-7-19-16-24(26(43-5)17-25(19)40-14-10-20(11-15-40)38(2)3)36-30-34-18-21(31)29(37-30)35-23-9-8-22-27(33-13-12-32-22)28(23)39(4)44(6,41)42;1-5-12-10-14(17)16(20-4)11-15(12)19-8-6-13(7-9-19)18(2)3;1-22(25(2,23)24)12-10(4-3-9-11(12)18-6-5-17-9)20-13-8(15)7-19-14(16)21-13;1-2/h8-9,12-13,16-18,20H,7,10-11,14-15H2,1-6H3,(H2,34,35,36,37);10-11,13H,5-9,17H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1
InChIKeyBRBAHNYQODLXOI-UHFFFAOYSA-N
XLogP9.75
TPSA271.41 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.41
LogP ≤ 59.75
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

CID 167598861
CID 167598861
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-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278024
N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278334
6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170246538
N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278205
6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine
CID 170248851
N-[6-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394497
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
CID 167618595
CID 167618595
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
6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170249816

Frequently Asked Questions

What is the IUPAC name of CID 167619963?
The IUPAC name of CID 167619963 (CID 167619963) is not available.
What is the SMILES notation for CID 167619963?
The canonical SMILES for CID 167619963 is CCc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)CC1.CN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.[B][B-].
What is the InChIKey of CID 167619963?
The InChIKey is BRBAHNYQODLXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN9O3S.C16H27N3O.C14H12BrClN6O2S.B2/c1-7-19-16-24(26(43-5)17-25(19)40-14-10-20(11-15-40)38(2)3)36-30-34-18-21(31)29(37-30)35-23-9-8-22-27(33-13-12-32-22)28(23)39(4)44(6,41)42;1-5-12-10-14(17)16(20-4)11-15(12)19-8-6-13(7-9-19)18(2)3;1-22(25(2,23)24)12-10(4-3-9-11(12)18-6-5-17-9)20-13-8(15)7-19-14(16)21-13;1-2/h8-9,12-13,16-18,20H,7,10-11,14-15H2,1-6H3,(H2,34,35,36,37);10-11,13H,5-9,17H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1.
What are the key properties of CID 167619963?
CID 167619963 has a molecular weight of 1427.41 g/mol, XLogP of 9.75, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167619963 is sourced from PubChem (CID 167619963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).