4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid

C27H34N6O4S — CID 149390927

IUPAC4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C27H34N6O4S/c1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33/h5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30)
InChIKeyYNMZTYRZSUIIIN-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.34
Rot. Bonds8

About 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid

4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 149390927) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
PubChem CID149390927
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Name4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C27H34N6O4S/c1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33/h5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30)
InChIKeyYNMZTYRZSUIIIN-UHFFFAOYSA-N
XLogP3.34
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.34
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

ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 160585567
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
3-bromo-N-tert-butyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118280079
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid (CID 149390927) is 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid is CN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.
What is the InChIKey of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is YNMZTYRZSUIIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33/h5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30).
What are the key properties of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid?
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 538.67 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 149390927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).