N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide

C28H23N5O — CID 44565644

IUPACN-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cccnc3n2)cc1
InChIInChI=1S/C28H23N5O/c1-18-8-6-9-19(2)24(18)31-27(34)21-13-15-22(16-14-21)30-28-32-25(20-10-4-3-5-11-20)23-12-7-17-29-26(23)33-28/h3-17H,1-2H3,(H,31,34)(H,29,30,32,33)
InChIKeyTXSXINTUVJDFKS-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.30
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide

N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide (PubChem CID 44565644) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide
PubChem CID44565644
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cccnc3n2)cc1
InChIInChI=1S/C28H23N5O/c1-18-8-6-9-19(2)24(18)31-27(34)21-13-15-22(16-14-21)30-28-32-25(20-10-4-3-5-11-20)23-12-7-17-29-26(23)33-28/h3-17H,1-2H3,(H,31,34)(H,29,30,32,33)
InChIKeyTXSXINTUVJDFKS-UHFFFAOYSA-N
XLogP6.30
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide (CID 44565644) is N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cccnc3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide?
The InChIKey is TXSXINTUVJDFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-18-8-6-9-19(2)24(18)31-27(34)21-13-15-22(16-14-21)30-28-32-25(20-10-4-3-5-11-20)23-12-7-17-29-26(23)33-28/h3-17H,1-2H3,(H,31,34)(H,29,30,32,33).
What are the key properties of N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide?
N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide has a molecular weight of 445.53 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[(4-phenylpyrido[2,3-d]pyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 44565644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).