2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid

C21H26F2N6O4 — CID 59442398

About 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid

2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid (PubChem CID 59442398) has the molecular formula C21H26F2N6O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid
• PubChem CID: 59442398
• Molecular Formula: C21H26F2N6O4
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid
• SMILES: CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC(F)F)c(OCC(=O)O)c3)c12
• InChI: InChI=1S/C21H26F2N6O4/c1-24-6-3-7-29(2)10-13-9-25-19-18(13)20(27-12-26-19)28-14-4-5-15(33-21(22)23)16(8-14)32-11-17(30)31/h4-5,8-9,12,21,24H,3,6-7,10-11H2,1-2H3,(H,30,31)(H2,25,26,27,28)
• InChIKey: DBYUBSNGOCNTCW-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 124.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid (CID 59442398) is 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OC(F)F)c(OCC(=O)O)c3)c12.

What is the InChIKey of 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?

The InChIKey is DBYUBSNGOCNTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O4/c1-24-6-3-7-29(2)10-13-9-25-19-18(13)20(27-12-26-19)28-14-4-5-15(33-21(22)23)16(8-14)32-11-17(30)31/h4-5,8-9,12,21,24H,3,6-7,10-11H2,1-2H3,(H,30,31)(H2,25,26,27,28).

What are the key properties of 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid?

2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid has a molecular weight of 464.47 g/mol, XLogP of 2.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethoxy)-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 59442398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).