N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide

C27H27N5O3S — CID 5329817

IUPACN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
SMILESCN(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(24-13-11-22(12-14-24)29-26(33)18-20-7-4-3-5-8-20)25-15-16-28-27(31-25)30-23-10-6-9-21(17-23)19-36(2,34)35/h3-17H,18-19H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXGJGNIZVSIGIJT-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.71
Rot. Bonds9

About N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide

N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide (PubChem CID 5329817) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
PubChem CID5329817
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
SMILESCN(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(24-13-11-22(12-14-24)29-26(33)18-20-7-4-3-5-8-20)25-15-16-28-27(31-25)30-23-10-6-9-21(17-23)19-36(2,34)35/h3-17H,18-19H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXGJGNIZVSIGIJT-UHFFFAOYSA-N
XLogP4.71
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide (CID 5329817) is N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide is CN(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
The InChIKey is XGJGNIZVSIGIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-32(24-13-11-22(12-14-24)29-26(33)18-20-7-4-3-5-8-20)25-15-16-28-27(31-25)30-23-10-6-9-21(17-23)19-36(2,34)35/h3-17H,18-19H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide?
N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide has a molecular weight of 501.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide is sourced from PubChem (CID 5329817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).