N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C36H41F2N11O4S — CID 163246858

IUPACN-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2cc(CN3CCN(c4[nH]ccc(=O)c4F)CC3)nc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C36H41F2N11O4S/c1-23-6-5-7-24(2)31(23)27-19-30(43-36(42-27)44-54(51,52)26-20-40-46(4)22-26)53-29-18-25(41-35(33(29)38)49-14-10-45(3)11-15-49)21-47-12-16-48(17-13-47)34-32(37)28(50)8-9-39-34/h5-9,18-20,22H,10-17,21H2,1-4H3,(H,39,50)(H,42,43,44)
InChIKeyLEIJKXHEOLDJDB-UHFFFAOYSA-N
MW761.86 g/mol
LogP3.52
Rot. Bonds10

About N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246858) has the molecular formula C36H41F2N11O4S and a molecular weight of 761.86 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163246858
Molecular FormulaC36H41F2N11O4S
Molecular Weight761.86 g/mol
Exact Mass761.30
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2cc(CN3CCN(c4[nH]ccc(=O)c4F)CC3)nc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C36H41F2N11O4S/c1-23-6-5-7-24(2)31(23)27-19-30(43-36(42-27)44-54(51,52)26-20-40-46(4)22-26)53-29-18-25(41-35(33(29)38)49-14-10-45(3)11-15-49)21-47-12-16-48(17-13-47)34-32(37)28(50)8-9-39-34/h5-9,18-20,22H,10-17,21H2,1-4H3,(H,39,50)(H,42,43,44)
InChIKeyLEIJKXHEOLDJDB-UHFFFAOYSA-N
XLogP3.52
TPSA157.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.86
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide with MolForge

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Related Compounds

(S)-N-(2,3-difluoro-4-((3-(2-(piperidin-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 146528183
1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246831
N-[4-(2,6-dimethylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246836
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
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
Tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3-fluoropiperidine-1-carboxylate
CID 163246873
4-(2,6-dimethylphenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163246886
Tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate
CID 163246887
N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide
CID 163246901
N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246924
1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247008
N-[5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247016

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246858) is N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2cc(CN3CCN(c4[nH]ccc(=O)c4F)CC3)nc(N3CCN(C)CC3)c2F)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is LEIJKXHEOLDJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N11O4S/c1-23-6-5-7-24(2)31(23)27-19-30(43-36(42-27)44-54(51,52)26-20-40-46(4)22-26)53-29-18-25(41-35(33(29)38)49-14-10-45(3)11-15-49)21-47-12-16-48(17-13-47)34-32(37)28(50)8-9-39-34/h5-9,18-20,22H,10-17,21H2,1-4H3,(H,39,50)(H,42,43,44).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 761.86 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-[[3-fluoro-6-[[4-(3-fluoro-4-oxo-1H-pyridin-2-yl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).