1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

C28H30F3N7O3S — CID 163246845

IUPAC1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1CC(F)(F)F
InChIInChI=1S/C28H30F3N7O3S/c1-19-7-4-5-10-23(19)25-24(16-28(29,30)31)26(34-27(33-25)35-42(39,40)22-17-32-37(3)18-22)41-21-9-6-8-20(15-21)38-13-11-36(2)12-14-38/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,33,34,35)
InChIKeyJIOBVKBNKFENLR-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.64
Rot. Bonds8

About 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163246845) has the molecular formula C28H30F3N7O3S and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
PubChem CID163246845
Molecular FormulaC28H30F3N7O3S
Molecular Weight601.66 g/mol
Exact Mass601.21
IUPAC Name1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1CC(F)(F)F
InChIInChI=1S/C28H30F3N7O3S/c1-19-7-4-5-10-23(19)25-24(16-28(29,30)31)26(34-27(33-25)35-42(39,40)22-17-32-37(3)18-22)41-21-9-6-8-20(15-21)38-13-11-36(2)12-14-38/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,33,34,35)
InChIKeyJIOBVKBNKFENLR-UHFFFAOYSA-N
XLogP4.64
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163246845) is 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1CC(F)(F)F.
What is the InChIKey of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is JIOBVKBNKFENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3S/c1-19-7-4-5-10-23(19)25-24(16-28(29,30)31)26(34-27(33-25)35-42(39,40)22-17-32-37(3)18-22)41-21-9-6-8-20(15-21)38-13-11-36(2)12-14-38/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,33,34,35).
What are the key properties of 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 601.66 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163246845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).