N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H30F3N7O3S — CID 163246836

IUPACN-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C28H30F3N7O3S/c1-18-6-5-7-19(2)23(18)25-24(28(29,30)31)26(34-27(33-25)35-42(39,40)22-16-32-37(4)17-22)41-21-10-8-20(9-11-21)38-14-12-36(3)13-15-38/h5-11,16-17H,12-15H2,1-4H3,(H,33,34,35)
InChIKeyZBACTFORZBQIFW-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.86
Rot. Bonds7

About N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246836) has the molecular formula C28H30F3N7O3S and a molecular weight of 601.66 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163246836
Molecular FormulaC28H30F3N7O3S
Molecular Weight601.66 g/mol
Exact Mass601.21
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C28H30F3N7O3S/c1-18-6-5-7-19(2)23(18)25-24(28(29,30)31)26(34-27(33-25)35-42(39,40)22-16-32-37(4)17-22)41-21-10-8-20(9-11-21)38-14-12-36(3)13-15-38/h5-11,16-17H,12-15H2,1-4H3,(H,33,34,35)
InChIKeyZBACTFORZBQIFW-UHFFFAOYSA-N
XLogP4.86
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246836) is N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(N3CCN(C)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is ZBACTFORZBQIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3S/c1-18-6-5-7-19(2)23(18)25-24(28(29,30)31)26(34-27(33-25)35-42(39,40)22-16-32-37(4)17-22)41-21-10-8-20(9-11-21)38-14-12-36(3)13-15-38/h5-11,16-17H,12-15H2,1-4H3,(H,33,34,35).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 601.66 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).