N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C23H23N5OS — CID 163247061

IUPACN-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C23H23N5OS/c1-16(2)19-11-7-8-12-20(19)21-13-22(29-17-9-5-4-6-10-17)26-23(25-21)27-30-18-14-24-28(3)15-18/h4-16H,1-3H3,(H,25,26,27)
InChIKeyIUAIDZBIUNFKBX-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.91
Rot. Bonds7

About N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 163247061) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID163247061
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C23H23N5OS/c1-16(2)19-11-7-8-12-20(19)21-13-22(29-17-9-5-4-6-10-17)26-23(25-21)27-30-18-14-24-28(3)15-18/h4-16H,1-3H3,(H,25,26,27)
InChIKeyIUAIDZBIUNFKBX-UHFFFAOYSA-N
XLogP5.91
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)oxy]-N-(1-methylpyrazol-4-yl)sulfanyl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247890
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-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163248170
4-(2-butan-2-ylphenoxy)-N-(1-methylpyrazol-4-yl)sulfanyl-6-(4-piperazin-1-ylphenoxy)pyrimidin-2-amine
CID 163247289
N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163246939
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
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-(2,6-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
4-(3-chloro-4-piperazin-1-ylphenoxy)-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 163247840
N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 167004955
4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
CID 167005046

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 163247061) is N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is CC(C)c1ccccc1-c1cc(Oc2ccccc2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is IUAIDZBIUNFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16(2)19-11-7-8-12-20(19)21-13-22(29-17-9-5-4-6-10-17)26-23(25-21)27-30-18-14-24-28(3)15-18/h4-16H,1-3H3,(H,25,26,27).
What are the key properties of N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 417.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 163247061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).