N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide

C26H18F3N9O2 — CID 130321914

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide (PubChem CID 130321914) has the molecular formula C26H18F3N9O2 and a molecular weight of 545.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
• PubChem CID: 130321914
• Molecular Formula: C26H18F3N9O2
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCN(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C26H18F3N9O2/c27-14-3-5-15(6-4-14)37-10-11-38(26(37)40)25(39)35-18-8-7-17(28)21(19(18)29)36-23-16(2-1-9-30-23)20-22-24(33-12-31-20)34-13-32-22/h1-9,12-13H,10-11H2,(H,30,36)(H,35,39)(H,31,32,33,34)
• InChIKey: DFLHGZBDAVMCBE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)-2-oxoimidazolidine-1-carboxamide?

The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide (CID 130321914) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide.

What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide?

The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide is O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCN(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide?

The InChIKey is DFLHGZBDAVMCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N9O2/c27-14-3-5-15(6-4-14)37-10-11-38(26(37)40)25(39)35-18-8-7-17(28)21(19(18)29)36-23-16(2-1-9-30-23)20-22-24(33-12-31-20)34-13-32-22/h1-9,12-13H,10-11H2,(H,30,36)(H,35,39)(H,31,32,33,34).

What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide?

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluorophenyl)-2-oxoimidazolidine-1-carboxamide is sourced from PubChem (CID 130321914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).