N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C30H36FN7O3S — CID 163246868

IUPACN-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1C(C)C
InChIInChI=1S/C30H36FN7O3S/c1-6-22-28(24-11-8-7-10-23(24)20(2)3)33-30(35-42(39,40)21-18-32-37(5)19-21)34-29(22)41-26-13-9-12-25(27(26)31)38-16-14-36(4)15-17-38/h7-13,18-20H,6,14-17H2,1-5H3,(H,33,34,35)
InChIKeyPPNJXSDELUOMPY-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.05
Rot. Bonds9

About N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246868) has the molecular formula C30H36FN7O3S and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163246868
Molecular FormulaC30H36FN7O3S
Molecular Weight593.73 g/mol
Exact Mass593.26
IUPAC NameN-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1C(C)C
InChIInChI=1S/C30H36FN7O3S/c1-6-22-28(24-11-8-7-10-23(24)20(2)3)33-30(35-42(39,40)21-18-32-37(5)19-21)34-29(22)41-26-13-9-12-25(27(26)31)38-16-14-36(4)15-17-38/h7-13,18-20H,6,14-17H2,1-5H3,(H,33,34,35)
InChIKeyPPNJXSDELUOMPY-UHFFFAOYSA-N
XLogP5.05
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246868) is N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCc1c(Oc2cccc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1C(C)C.
What is the InChIKey of N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is PPNJXSDELUOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3S/c1-6-22-28(24-11-8-7-10-23(24)20(2)3)33-30(35-42(39,40)21-18-32-37(5)19-21)34-29(22)41-26-13-9-12-25(27(26)31)38-16-14-36(4)15-17-38/h7-13,18-20H,6,14-17H2,1-5H3,(H,33,34,35).
What are the key properties of N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 593.73 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).