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

C29H24F4N8O2 — CID 164905662

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

N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164905662) has the molecular formula C29H24F4N8O2 and a molecular weight of 592.56 g/mol. Its IUPAC name is N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164905662
• Molecular Formula: C29H24F4N8O2
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.20
• IUPAC Name: N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1c(F)cc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C29H24F4N8O2/c1-16-20(30)12-18(39-28(42)22-11-17(7-9-34-22)29(31,32)33)13-21(16)40-26-19(5-4-8-35-26)24-25-27(37-14-36-24)41(15-38-25)23-6-2-3-10-43-23/h4-5,7-9,11-15,23H,2-3,6,10H2,1H3,(H,35,40)(H,39,42)
• InChIKey: QKMTWNPARVRTCK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 164905662) is N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1c(F)cc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

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

The InChIKey is QKMTWNPARVRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N8O2/c1-16-20(30)12-18(39-28(42)22-11-17(7-9-34-22)29(31,32)33)13-21(16)40-26-19(5-4-8-35-26)24-25-27(37-14-36-24)41(15-38-25)23-6-2-3-10-43-23/h4-5,7-9,11-15,23H,2-3,6,10H2,1H3,(H,35,40)(H,39,42).

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

N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 592.56 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).