5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C26H28FN7OS — CID 163247824

IUPAC5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F
InChIInChI=1S/C26H28FN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyYHAPXEOKCODIHH-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.99
Rot. Bonds7

About 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247824) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163247824
Molecular FormulaC26H28FN7OS
Molecular Weight505.62 g/mol
Exact Mass505.21
IUPAC Name5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F
InChIInChI=1S/C26H28FN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31)
InChIKeyYHAPXEOKCODIHH-UHFFFAOYSA-N
XLogP4.99
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247460
4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile
CID 163247497
5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247316
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
4-(2,6-dimethylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004880
4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004978
4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163247994
4-chloro-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247925
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247840
4-(3-aminophenoxy)-5-(4-methylpiperazin-1-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 163280858
N-methyl-3-[5-methyl-6-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxybenzamide
CID 163246961

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247824) is 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2)c1F.
What is the InChIKey of 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is YHAPXEOKCODIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7OS/c1-18-7-4-5-10-22(18)24-23(27)25(30-26(29-24)31-36-21-16-28-33(3)17-21)35-20-9-6-8-19(15-20)34-13-11-32(2)12-14-34/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,31).
What are the key properties of 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 505.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).