5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine

C25H18ClF2N5 — CID 68818851

About 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine (PubChem CID 68818851) has the molecular formula C25H18ClF2N5 and a molecular weight of 461.90 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine
• PubChem CID: 68818851
• Molecular Formula: C25H18ClF2N5
• Molecular Weight: 461.90 g/mol
• Exact Mass: 461.12
• IUPAC Name: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine
• SMILES: Fc1cccc(CN(c2ccccc2)c2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)c1F
• InChI: InChI=1S/C25H18ClF2N5/c26-19-10-21-18(13-29-24(21)30-14-19)9-16-11-31-25(32-12-16)33(20-6-2-1-3-7-20)15-17-5-4-8-22(27)23(17)28/h1-8,10-14H,9,15H2,(H,29,30)
• InChIKey: GVDKAZFXOGAGLX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.90
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine?

The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine (CID 68818851) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine.

What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine?

The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine is Fc1cccc(CN(c2ccccc2)c2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)c1F.

What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine?

The InChIKey is GVDKAZFXOGAGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N5/c26-19-10-21-18(13-29-24(21)30-14-19)9-16-11-31-25(32-12-16)33(20-6-2-1-3-7-20)15-17-5-4-8-22(27)23(17)28/h1-8,10-14H,9,15H2,(H,29,30).

What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine?

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine has a molecular weight of 461.90 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2,3-difluorophenyl)methyl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 68818851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).