2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H25N5O — CID 27542976

IUPAC2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C23H25N5O/c1-16-7-3-4-8-20(16)22(29)25-18-9-11-19(12-10-18)26-23-24-17(2)15-21(27-23)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyBAXCRAOPTFZOAQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.69
Rot. Bonds5

About 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 27542976) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID27542976
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C23H25N5O/c1-16-7-3-4-8-20(16)22(29)25-18-9-11-19(12-10-18)26-23-24-17(2)15-21(27-23)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyBAXCRAOPTFZOAQ-UHFFFAOYSA-N
XLogP4.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 27542976) is 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1.
What is the InChIKey of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is BAXCRAOPTFZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-7-3-4-8-20(16)22(29)25-18-9-11-19(12-10-18)26-23-24-17(2)15-21(27-23)28-13-5-6-14-28/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 387.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 27542976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).