N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C29H35N7O4S — CID 170394660

IUPACN-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cc(OC)cc1C
InChIInChI=1S/C29H35N7O4S/c1-6-25-27(26-19(2)15-23(39-5)16-20(26)3)32-29(34-41(37,38)24-17-31-35(4)18-24)33-28(25)40-22-9-7-21(8-10-22)36-13-11-30-12-14-36/h7-10,15-18,30H,6,11-14H2,1-5H3,(H,32,33,34)
InChIKeyVZSYNPOHWNPDCV-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.07
Rot. Bonds9

About N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170394660) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170394660
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC NameN-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cc(OC)cc1C
InChIInChI=1S/C29H35N7O4S/c1-6-25-27(26-19(2)15-23(39-5)16-20(26)3)32-29(34-41(37,38)24-17-31-35(4)18-24)33-28(25)40-22-9-7-21(8-10-22)36-13-11-30-12-14-36/h7-10,15-18,30H,6,11-14H2,1-5H3,(H,32,33,34)
InChIKeyVZSYNPOHWNPDCV-UHFFFAOYSA-N
XLogP4.07
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394695
4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163247994
1-methyl-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)-5-propylpyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246988
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2,6-dimethyl-3-(3-methylbutoxy)phenyl]-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247990
N-[4-chloro-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247550
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247110
N-[5-chloro-4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247437
N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393476
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170413061
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394103

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170394660) is N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cc(OC)cc1C.
What is the InChIKey of N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is VZSYNPOHWNPDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-6-25-27(26-19(2)15-23(39-5)16-20(26)3)32-29(34-41(37,38)24-17-31-35(4)18-24)33-28(25)40-22-9-7-21(8-10-22)36-13-11-30-12-14-36/h7-10,15-18,30H,6,11-14H2,1-5H3,(H,32,33,34).
What are the key properties of N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 577.71 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170394660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).