2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C25H31BrN6O4S — CID 69390513

IUPAC2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(OCCN2CCCCC2)cc1Nc1ncc(Br)c(NCc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C25H31BrN6O4S/c1-35-22-10-9-19(36-14-13-32-11-5-2-6-12-32)15-21(22)30-25-29-17-20(26)24(31-25)28-16-18-7-3-4-8-23(18)37(27,33)34/h3-4,7-10,15,17H,2,5-6,11-14,16H2,1H3,(H2,27,33,34)(H2,28,29,30,31)
InChIKeyANAFGRXLBSQVIA-UHFFFAOYSA-N
MW591.53 g/mol
LogP4.12
Rot. Bonds11

About 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 69390513) has the molecular formula C25H31BrN6O4S and a molecular weight of 591.53 g/mol. Its IUPAC name is 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID69390513
Molecular FormulaC25H31BrN6O4S
Molecular Weight591.53 g/mol
Exact Mass590.13
IUPAC Name2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(OCCN2CCCCC2)cc1Nc1ncc(Br)c(NCc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C25H31BrN6O4S/c1-35-22-10-9-19(36-14-13-32-11-5-2-6-12-32)15-21(22)30-25-29-17-20(26)24(31-25)28-16-18-7-3-4-8-23(18)37(27,33)34/h3-4,7-10,15,17H,2,5-6,11-14,16H2,1H3,(H2,27,33,34)(H2,28,29,30,31)
InChIKeyANAFGRXLBSQVIA-UHFFFAOYSA-N
XLogP4.12
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.53
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11498264
4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 58235875
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80906951
5-bromo-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80769855
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003186
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 69390513) is 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is COc1ccc(OCCN2CCCCC2)cc1Nc1ncc(Br)c(NCc2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is ANAFGRXLBSQVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O4S/c1-35-22-10-9-19(36-14-13-32-11-5-2-6-12-32)15-21(22)30-25-29-17-20(26)24(31-25)28-16-18-7-3-4-8-23(18)37(27,33)34/h3-4,7-10,15,17H,2,5-6,11-14,16H2,1H3,(H2,27,33,34)(H2,28,29,30,31).
What are the key properties of 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 591.53 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 69390513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).