N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine

C23H16ClF2N7O — CID 24983519

About N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine

N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine (PubChem CID 24983519) has the molecular formula C23H16ClF2N7O and a molecular weight of 479.88 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine
• PubChem CID: 24983519
• Molecular Formula: C23H16ClF2N7O
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2Cl)n1
• InChI: InChI=1S/C23H16ClF2N7O/c1-27-22-29-10-8-16(31-22)13-3-2-9-28-21(13)34-18-7-4-12(11-14(18)24)30-23-32-17-6-5-15(25)19(26)20(17)33-23/h2-11H,1H3,(H,27,29,31)(H2,30,32,33)
• InChIKey: UPYZTSJSCYCUNC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine?

The IUPAC name of N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine (CID 24983519) is N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine.

What is the SMILES notation for N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine?

The canonical SMILES for N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2Cl)n1.

What is the InChIKey of N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine?

The InChIKey is UPYZTSJSCYCUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O/c1-27-22-29-10-8-16(31-22)13-3-2-9-28-21(13)34-18-7-4-12(11-14(18)24)30-23-32-17-6-5-15(25)19(26)20(17)33-23/h2-11H,1H3,(H,27,29,31)(H2,30,32,33).

What are the key properties of N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine?

N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine has a molecular weight of 479.88 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,5-difluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 24983519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).