N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C31H38ClN7O4S — CID 163247110

IUPACN-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1OCC(C)C
InChIInChI=1S/C31H38ClN7O4S/c1-6-23-29(24-10-7-8-12-26(24)42-20-21(2)3)34-31(36-44(40,41)22-18-33-38(5)19-22)35-30(23)43-27-13-9-11-25(28(27)32)39-16-14-37(4)15-17-39/h7-13,18-19,21H,6,14-17,20H2,1-5H3,(H,34,35,36)
InChIKeyOHHSYOTTYSVUOA-UHFFFAOYSA-N
MW640.21 g/mol
LogP5.47
Rot. Bonds11

About N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247110) has the molecular formula C31H38ClN7O4S and a molecular weight of 640.21 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163247110
Molecular FormulaC31H38ClN7O4S
Molecular Weight640.21 g/mol
Exact Mass639.24
IUPAC NameN-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1OCC(C)C
InChIInChI=1S/C31H38ClN7O4S/c1-6-23-29(24-10-7-8-12-26(24)42-20-21(2)3)34-31(36-44(40,41)22-18-33-38(5)19-22)35-30(23)43-27-13-9-11-25(28(27)32)39-16-14-37(4)15-17-39/h7-13,18-19,21H,6,14-17,20H2,1-5H3,(H,34,35,36)
InChIKeyOHHSYOTTYSVUOA-UHFFFAOYSA-N
XLogP5.47
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.21
LogP ≤ 55.47
H-Bond Donors ≤ 51
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
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-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide
CID 163248014
N-[5-chloro-4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247437
1-methyl-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)-5-propylpyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246988
N-[4-chloro-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247550
5-ethyl-4-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163246983
N-[4-(2,6-dimethylphenyl)-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248130
4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247460
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-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393466
N-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1-methylpyrazole-4-sulfonamide
CID 163248040

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of 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) is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1OCC(C)C.
What is the InChIKey of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is OHHSYOTTYSVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O4S/c1-6-23-29(24-10-7-8-12-26(24)42-20-21(2)3)34-31(36-44(40,41)22-18-33-38(5)19-22)35-30(23)43-27-13-9-11-25(28(27)32)39-16-14-37(4)15-17-39/h7-13,18-19,21H,6,14-17,20H2,1-5H3,(H,34,35,36).
What are the key properties of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 640.21 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).