CID 167598861

C58H73B8BrClN18O6S2- — CID 167598861

IUPAC—
SMILESCN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.[B]B([B])B([B])[B][B-].[B]c1cnc(Nc2cc(C)c(N3CCC(N(C)C)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C29H36BN9O3S.C15H25N3O.C14H12BrClN6O2S.B7/c1-18-15-23(25(42-5)16-24(18)39-13-9-19(10-14-39)37(2)3)35-29-33-17-20(30)28(36-29)34-22-8-7-21-26(32-12-11-31-21)27(22)38(4)43(6,40)41;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(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;1-5-7(4)6(2)3/h7-8,11-12,15-17,19H,9-10,13-14H2,1-6H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1
InChIKeyPMIVMWGSYVNIMC-UHFFFAOYSA-N
MW1384.33 g/mol
LogP5.37
Rot. Bonds18

About CID 167598861

CID 167598861 (PubChem CID 167598861) has the molecular formula C58H73B8BrClN18O6S2- and a molecular weight of 1384.33 g/mol.

Molecular Properties

Compound NameCID 167598861
PubChem CID167598861
Molecular FormulaC58H73B8BrClN18O6S2-
Molecular Weight1384.33 g/mol
Exact Mass1383.50
IUPAC Name—
SMILESCN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.[B]B([B])B([B])[B][B-].[B]c1cnc(Nc2cc(C)c(N3CCC(N(C)C)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
InChIInChI=1S/C29H36BN9O3S.C15H25N3O.C14H12BrClN6O2S.B7/c1-18-15-23(25(42-5)16-24(18)39-13-9-19(10-14-39)37(2)3)35-29-33-17-20(30)28(36-29)34-22-8-7-21-26(32-12-11-31-21)27(22)38(4)43(6,40)41;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(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;1-5-7(4)6(2)3/h7-8,11-12,15-17,19H,9-10,13-14H2,1-6H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1
InChIKeyPMIVMWGSYVNIMC-UHFFFAOYSA-N
XLogP5.37
TPSA271.41 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.33
LogP ≤ 55.37
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 167619963
CID 167619963
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-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
CID 167684851
CID 167684851
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-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
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
CID 167618595
CID 167618595
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
N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278262
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

Frequently Asked Questions

What is the IUPAC name of CID 167598861?
The IUPAC name of CID 167598861 (CID 167598861) is not available.
What is the SMILES notation for CID 167598861?
The canonical SMILES for CID 167598861 is CN(c1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12)S(C)(=O)=O.COc1cc(N2CCC(N(C)C)CC2)c(C)cc1N.[B]B([B])B([B])[B][B-].[B]c1cnc(Nc2cc(C)c(N3CCC(N(C)C)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O.
What is the InChIKey of CID 167598861?
The InChIKey is PMIVMWGSYVNIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BN9O3S.C15H25N3O.C14H12BrClN6O2S.B7/c1-18-15-23(25(42-5)16-24(18)39-13-9-19(10-14-39)37(2)3)35-29-33-17-20(30)28(36-29)34-22-8-7-21-26(32-12-11-31-21)27(22)38(4)43(6,40)41;1-11-9-13(16)15(19-4)10-14(11)18-7-5-12(6-8-18)17(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;1-5-7(4)6(2)3/h7-8,11-12,15-17,19H,9-10,13-14H2,1-6H3,(H2,33,34,35,36);9-10,12H,5-8,16H2,1-4H3;3-7H,1-2H3,(H,19,20,21);/q;;;-1.
What are the key properties of CID 167598861?
CID 167598861 has a molecular weight of 1384.33 g/mol, XLogP of 5.37, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167598861 is sourced from PubChem (CID 167598861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).