ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C28H37N7O4S — CID 129046598

IUPACethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H37N7O4S/c1-6-39-26(36)24-19-29-27(31-20-10-12-23(13-11-20)35-16-14-34(5)15-17-35)32-25(24)30-21-8-7-9-22(18-21)33-40(37,38)28(2,3)4/h7-13,18-19,33H,6,14-17H2,1-5H3,(H2,29,30,31,32)
InChIKeyOBNRZCQNCMIKIF-UHFFFAOYSA-N
MW567.72 g/mol
LogP4.43
Rot. Bonds9

About ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 129046598) has the molecular formula C28H37N7O4S and a molecular weight of 567.72 g/mol. Its IUPAC name is ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
PubChem CID129046598
Molecular FormulaC28H37N7O4S
Molecular Weight567.72 g/mol
Exact Mass567.26
IUPAC Nameethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H37N7O4S/c1-6-39-26(36)24-19-29-27(31-20-10-12-23(13-11-20)35-16-14-34(5)15-17-35)32-25(24)30-21-8-7-9-22(18-21)33-40(37,38)28(2,3)4/h7-13,18-19,33H,6,14-17H2,1-5H3,(H2,29,30,31,32)
InChIKeyOBNRZCQNCMIKIF-UHFFFAOYSA-N
XLogP4.43
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 89388375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 129046598) is ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is OBNRZCQNCMIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4S/c1-6-39-26(36)24-19-29-27(31-20-10-12-23(13-11-20)35-16-14-34(5)15-17-35)32-25(24)30-21-8-7-9-22(18-21)33-40(37,38)28(2,3)4/h7-13,18-19,33H,6,14-17H2,1-5H3,(H2,29,30,31,32).
What are the key properties of ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 567.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 129046598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).