N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide

C29H23F5N8O2 — CID 130321758

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 130321758) has the molecular formula C29H23F5N8O2 and a molecular weight of 610.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 130321758
• Molecular Formula: C29H23F5N8O2
• Molecular Weight: 610.55 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H23F5N8O2/c30-20-3-4-21(40-28(44)15-10-16(29(32,33)34)12-17(11-15)42-8-5-18(43)6-9-42)22(31)24(20)41-26-19(2-1-7-35-26)23-25-27(38-13-36-23)39-14-37-25/h1-4,7,10-14,18,43H,5-6,8-9H2,(H,35,41)(H,40,44)(H,36,37,38,39)
• InChIKey: WGGBGACIBDUOFZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 131.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 130321758) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is WGGBGACIBDUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N8O2/c30-20-3-4-21(40-28(44)15-10-16(29(32,33)34)12-17(11-15)42-8-5-18(43)6-9-42)22(31)24(20)41-26-19(2-1-7-35-26)23-25-27(38-13-36-23)39-14-37-25/h1-4,7,10-14,18,43H,5-6,8-9H2,(H,35,41)(H,40,44)(H,36,37,38,39).

What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 610.55 g/mol, XLogP of 5.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).