N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C30H34BrN7O2S — CID 176779965

IUPACN-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C30H34BrN7O2S/c1-21-20-32-30(34-25-11-13-27(14-12-25)38-17-15-37(3)16-18-38)35-29(21)33-26-5-4-6-28(19-26)41(39,40)36-22(2)23-7-9-24(31)10-8-23/h4-14,19-20,22,36H,15-18H2,1-3H3,(H2,32,33,34,35)
InChIKeyPCQNRGSKCOZZFL-UHFFFAOYSA-N
MW636.62 g/mol
LogP5.83
Rot. Bonds9

About N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 176779965) has the molecular formula C30H34BrN7O2S and a molecular weight of 636.62 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID176779965
Molecular FormulaC30H34BrN7O2S
Molecular Weight636.62 g/mol
Exact Mass635.17
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C30H34BrN7O2S/c1-21-20-32-30(34-25-11-13-27(14-12-25)38-17-15-37(3)16-18-38)35-29(21)33-26-5-4-6-28(19-26)41(39,40)36-22(2)23-7-9-24(31)10-8-23/h4-14,19-20,22,36H,15-18H2,1-3H3,(H2,32,33,34,35)
InChIKeyPCQNRGSKCOZZFL-UHFFFAOYSA-N
XLogP5.83
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118280079
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 58412665
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 163899257
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 176779965) is N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)c2ccc(Br)cc2)c1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is PCQNRGSKCOZZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN7O2S/c1-21-20-32-30(34-25-11-13-27(14-12-25)38-17-15-37(3)16-18-38)35-29(21)33-26-5-4-6-28(19-26)41(39,40)36-22(2)23-7-9-24(31)10-8-23/h4-14,19-20,22,36H,15-18H2,1-3H3,(H2,32,33,34,35).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 636.62 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 176779965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).