4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine

C28H33N7O2S — CID 163247289

IUPAC4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCCC(C)c1ccccc1Oc1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C28H33N7O2S/c1-4-20(2)24-7-5-6-8-25(24)37-27-17-26(31-28(32-27)33-38-23-18-30-34(3)19-23)36-22-11-9-21(10-12-22)35-15-13-29-14-16-35/h5-12,17-20,29H,4,13-16H2,1-3H3,(H,31,32,33)
InChIKeyPNFFSLDNLRSGKI-UHFFFAOYSA-N
MW531.69 g/mol
LogP5.84
Rot. Bonds10

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

4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (PubChem CID 163247289) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
PubChem CID163247289
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
SMILESCCC(C)c1ccccc1Oc1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C28H33N7O2S/c1-4-20(2)24-7-5-6-8-25(24)37-27-17-26(31-28(32-27)33-38-23-18-30-34(3)19-23)36-22-11-9-21(10-12-22)35-15-13-29-14-16-35/h5-12,17-20,29H,4,13-16H2,1-3H3,(H,31,32,33)
InChIKeyPNFFSLDNLRSGKI-UHFFFAOYSA-N
XLogP5.84
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-di(propan-2-yl)phenyl]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163248035
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
4-(2-cyclobutylphenyl)-5-ethyl-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163247994
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247840
4-(2-methylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenoxy]-2-[(1-methylpyrazol-4-yl)sulfanylamino]pyrimidine-5-carbonitrile
CID 163247497
1-[2-(2-butan-2-ylphenoxy)ethyl]piperazine
CID 2943811
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-(2-butan-2-ylphenoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80943134
6-(2-butan-2-ylphenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80881121
4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163248013
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
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355

Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The IUPAC name of 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine (CID 163247289) is 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The canonical SMILES for 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is CCC(C)c1ccccc1Oc1cc(Oc2ccc(N3CCNCC3)cc2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
The InChIKey is PNFFSLDNLRSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-4-20(2)24-7-5-6-8-25(24)37-27-17-26(31-28(32-27)33-38-23-18-30-34(3)19-23)36-22-11-9-21(10-12-22)35-15-13-29-14-16-35/h5-12,17-20,29H,4,13-16H2,1-3H3,(H,31,32,33).
What are the key properties of 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine?
4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine has a molecular weight of 531.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine is sourced from PubChem (CID 163247289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).