5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide

C29H24ClN9O2 — CID 164905866

About 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide

5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 164905866) has the molecular formula C29H24ClN9O2 and a molecular weight of 566.03 g/mol. Its IUPAC name is 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide
• PubChem CID: 164905866
• Molecular Formula: C29H24ClN9O2
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.17
• IUPAC Name: 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(C#N)c(Cl)cn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C29H24ClN9O2/c1-17-7-8-19(37-29(40)23-11-18(13-31)21(30)14-33-23)12-22(17)38-27-20(5-4-9-32-27)25-26-28(35-15-34-25)39(16-36-26)24-6-2-3-10-41-24/h4-5,7-9,11-12,14-16,24H,2-3,6,10H2,1H3,(H,32,38)(H,37,40)
• InChIKey: GZTMIDFCHXCWJJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 143.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide (CID 164905866) is 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C#N)c(Cl)cn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

What is the InChIKey of 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide?

The InChIKey is GZTMIDFCHXCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN9O2/c1-17-7-8-19(37-29(40)23-11-18(13-31)21(30)14-33-23)12-22(17)38-27-20(5-4-9-32-27)25-26-28(35-15-34-25)39(16-36-26)24-6-2-3-10-41-24/h4-5,7-9,11-12,14-16,24H,2-3,6,10H2,1H3,(H,32,38)(H,37,40).

What are the key properties of 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide?

5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 566.03 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164905866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).