2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine

C26H27N7O2S — CID 5329821

IUPAC2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine
SMILESCN(c1ccc(/N=C(\N)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H27N7O2S/c1-33(23-13-11-21(12-14-23)30-25(27)29-20-8-4-3-5-9-20)24-15-16-28-26(32-24)31-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H3,27,29,30)(H,28,31,32)
InChIKeyWTTQMMJLQSHYGL-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.59
Rot. Bonds8

About 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine

2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine (PubChem CID 5329821) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine
PubChem CID5329821
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine
SMILESCN(c1ccc(/N=C(\N)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H27N7O2S/c1-33(23-13-11-21(12-14-23)30-25(27)29-20-8-4-3-5-9-20)24-15-16-28-26(32-24)31-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H3,27,29,30)(H,28,31,32)
InChIKeyWTTQMMJLQSHYGL-UHFFFAOYSA-N
XLogP4.59
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine?
The IUPAC name of 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine (CID 5329821) is 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine.
What is the SMILES notation for 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine?
The canonical SMILES for 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine is CN(c1ccc(/N=C(\N)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine?
The InChIKey is WTTQMMJLQSHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-33(23-13-11-21(12-14-23)30-25(27)29-20-8-4-3-5-9-20)24-15-16-28-26(32-24)31-22-10-6-7-19(17-22)18-36(2,34)35/h3-17H,18H2,1-2H3,(H3,27,29,30)(H,28,31,32).
What are the key properties of 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine?
2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine has a molecular weight of 501.62 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylguanidine is sourced from PubChem (CID 5329821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).