4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C27H30N6O2S — CID 163248013

IUPAC4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CN(C)CCO3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C27H30N6O2S/c1-18-6-5-7-19(2)26(18)23-14-25(30-27(29-23)31-36-22-15-28-33(4)16-22)35-21-10-8-20(9-11-21)24-17-32(3)12-13-34-24/h5-11,14-16,24H,12-13,17H2,1-4H3,(H,29,30,31)
InChIKeyMAGVAQWEGBGRBN-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.41
Rot. Bonds7

About 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163248013) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID163248013
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CN(C)CCO3)cc2)nc(NSc2cnn(C)c2)n1
InChIInChI=1S/C27H30N6O2S/c1-18-6-5-7-19(2)26(18)23-14-25(30-27(29-23)31-36-22-15-28-33(4)16-22)35-21-10-8-20(9-11-21)24-17-32(3)12-13-34-24/h5-11,14-16,24H,12-13,17H2,1-4H3,(H,29,30,31)
InChIKeyMAGVAQWEGBGRBN-UHFFFAOYSA-N
XLogP5.41
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163248013) is 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Oc2ccc(C3CN(C)CCO3)cc2)nc(NSc2cnn(C)c2)n1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is MAGVAQWEGBGRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-18-6-5-7-19(2)26(18)23-14-25(30-27(29-23)31-36-22-15-28-33(4)16-22)35-21-10-8-20(9-11-21)24-17-32(3)12-13-34-24/h5-11,14-16,24H,12-13,17H2,1-4H3,(H,29,30,31).
What are the key properties of 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 502.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-6-[4-(4-methylmorpholin-2-yl)phenoxy]-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163248013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).