4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

C28H23ClN8O — CID 164905442

About 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 164905442) has the molecular formula C28H23ClN8O and a molecular weight of 523.00 g/mol. Its IUPAC name is 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
• PubChem CID: 164905442
• Molecular Formula: C28H23ClN8O
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.17
• IUPAC Name: 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(Cl)c(C(C)(C)C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C28H23ClN8O/c1-16-6-8-18(36-27(38)17-7-9-21(29)20(11-17)28(2,3)13-30)12-22(16)37-25-19(5-4-10-31-25)23-24-26(34-14-32-23)35-15-33-24/h4-12,14-15H,1-3H3,(H,31,37)(H,36,38)(H,32,33,34,35)
• InChIKey: BFPJDUZVKMBTDD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?

The IUPAC name of 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 164905442) is 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?

The canonical SMILES for 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(C)(C)C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?

The InChIKey is BFPJDUZVKMBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN8O/c1-16-6-8-18(36-27(38)17-7-9-21(29)20(11-17)28(2,3)13-30)12-22(16)37-25-19(5-4-10-31-25)23-24-26(34-14-32-23)35-15-33-24/h4-12,14-15H,1-3H3,(H,31,37)(H,36,38)(H,32,33,34,35).

What are the key properties of 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?

4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 523.00 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 164905442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).