N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C32H36N8O3S — CID 167578919

IUPACN-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H36N8O3S/c1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37)
InChIKeyLLOPVMKXHHJFCF-UHFFFAOYSA-N
MW612.76 g/mol
LogP5.47
Rot. Bonds10

About N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 167578919) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID167578919
Molecular FormulaC32H36N8O3S
Molecular Weight612.76 g/mol
Exact Mass612.26
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H36N8O3S/c1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37)
InChIKeyLLOPVMKXHHJFCF-UHFFFAOYSA-N
XLogP5.47
TPSA131.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 167578919) is N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is LLOPVMKXHHJFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 612.76 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167578919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).