[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate

C31H27N5O4S — CID 56849240

IUPAC[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)cc1
InChIInChI=1S/C31H27N5O4S/c1-21-5-13-27(14-6-21)41(38,39)40-20-23-8-10-24(11-9-23)30(37)34-26-12-7-22(2)29(18-26)36-31-33-17-15-28(35-31)25-4-3-16-32-19-25/h3-19H,20H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyULGFTDSXUUQDOH-UHFFFAOYSA-N
MW565.66 g/mol
LogP6.06
Rot. Bonds9

About [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate

[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 56849240) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate
PubChem CID56849240
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC Name[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)cc1
InChIInChI=1S/C31H27N5O4S/c1-21-5-13-27(14-6-21)41(38,39)40-20-23-8-10-24(11-9-23)30(37)34-26-12-7-22(2)29(18-26)36-31-33-17-15-28(35-31)25-4-3-16-32-19-25/h3-19H,20H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyULGFTDSXUUQDOH-UHFFFAOYSA-N
XLogP6.06
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate (CID 56849240) is [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)cc1.
What is the InChIKey of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ULGFTDSXUUQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-21-5-13-27(14-6-21)41(38,39)40-20-23-8-10-24(11-9-23)30(37)34-26-12-7-22(2)29(18-26)36-31-33-17-15-28(35-31)25-4-3-16-32-19-25/h3-19H,20H2,1-2H3,(H,34,37)(H,33,35,36).
What are the key properties of [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate?
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 565.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56849240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).