4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine

C30H35N7OS — CID 163247994

IUPAC4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1
InChIInChI=1S/C30H35N7OS/c1-3-25-28(27-10-5-4-9-26(27)21-7-6-8-21)33-30(35-39-24-19-32-36(2)20-24)34-29(25)38-23-13-11-22(12-14-23)37-17-15-31-16-18-37/h4-5,9-14,19-21,31H,3,6-8,15-18H2,1-2H3,(H,33,34,35)
InChIKeyOBJCUGAMJNZZFS-UHFFFAOYSA-N
MW541.73 g/mol
LogP6.03
Rot. Bonds9

About 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine

4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (PubChem CID 163247994) has the molecular formula C30H35N7OS and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
PubChem CID163247994
Molecular FormulaC30H35N7OS
Molecular Weight541.73 g/mol
Exact Mass541.26
IUPAC Name4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1
InChIInChI=1S/C30H35N7OS/c1-3-25-28(27-10-5-4-9-26(27)21-7-6-8-21)33-30(35-39-24-19-32-36(2)20-24)34-29(25)38-23-13-11-22(12-14-23)37-17-15-31-16-18-37/h4-5,9-14,19-21,31H,3,6-8,15-18H2,1-2H3,(H,33,34,35)
InChIKeyOBJCUGAMJNZZFS-UHFFFAOYSA-N
XLogP6.03
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-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

4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163247289
4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163248035
4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile
CID 163247497
N-[5-ethyl-4-(4-methoxy-2,6-dimethylphenyl)-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394660
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
5-fluoro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247824
5-chloro-4-(2-methylphenyl)-6-[3-(4-methylpiperazin-1-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247147
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247840
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
4-cyclohexyl-6-cyclohexyloxy-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 167004751
1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 170393452
1-(4-phenoxyphenyl)piperazine
CID 3017356

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The IUPAC name of 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (CID 163247994) is 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The canonical SMILES for 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is CCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)nc1-c1ccccc1C1CCC1.
What is the InChIKey of 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The InChIKey is OBJCUGAMJNZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7OS/c1-3-25-28(27-10-5-4-9-26(27)21-7-6-8-21)33-30(35-39-24-19-32-36(2)20-24)34-29(25)38-23-13-11-22(12-14-23)37-17-15-31-16-18-37/h4-5,9-14,19-21,31H,3,6-8,15-18H2,1-2H3,(H,33,34,35).
What are the key properties of 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine has a molecular weight of 541.73 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is sourced from PubChem (CID 163247994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).