3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide

C32H29FN8O2 — CID 164905528

About 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 164905528) has the molecular formula C32H29FN8O2 and a molecular weight of 576.64 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide
• PubChem CID: 164905528
• Molecular Formula: C32H29FN8O2
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.24
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide
• SMILES: CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2)c1
• InChI: InChI=1S/C32H29FN8O2/c1-32(2,17-34)21-8-5-7-20(15-21)31(42)39-22-11-12-24(33)25(16-22)40-29-23(9-6-13-35-29)27-28-30(37-18-36-27)41(19-38-28)26-10-3-4-14-43-26/h5-9,11-13,15-16,18-19,26H,3-4,10,14H2,1-2H3,(H,35,40)(H,39,42)
• InChIKey: PPMZDGXMZTZJFS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide (CID 164905528) is 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2)c1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide?

The InChIKey is PPMZDGXMZTZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-32(2,17-34)21-8-5-7-20(15-21)31(42)39-22-11-12-24(33)25(16-22)40-29-23(9-6-13-35-29)27-28-30(37-18-36-27)41(19-38-28)26-10-3-4-14-43-26/h5-9,11-13,15-16,18-19,26H,3-4,10,14H2,1-2H3,(H,35,40)(H,39,42).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 576.64 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 164905528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).