2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C₂₈H₃₁FN₇O+ — CID 123242724

About 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123242724) has the molecular formula C₂₈H₃₁FN₇O+ and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• PubChem CID: 123242724
• Molecular Formula: C₂₈H₃₁FN₇O+
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• SMILES: CCCN1CCC=C(c2ccc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4[nH+]3)c(C)c2)C1
• InChI: InChI=1S/C28H30FN7O/c1-3-13-36-14-5-6-19(16-36)18-9-10-22(17(2)15-18)33-28-34-26-20(11-12-31-26)27(35-28)32-23-8-4-7-21(29)24(23)25(30)37/h4,6-12,15H,3,5,13-14,16H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35)/p+1
• InChIKey: XTRWVANEXGMTOR-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 113.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The IUPAC name of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123242724) is 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4[nH+]3)c(C)c2)C1.

What is the InChIKey of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The InChIKey is XTRWVANEXGMTOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30FN7O/c1-3-13-36-14-5-6-19(16-36)18-9-10-22(17(2)15-18)33-28-34-26-20(11-12-31-26)27(35-28)32-23-8-4-7-21(29)24(23)25(30)37/h4,6-12,15H,3,5,13-14,16H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35)/p+1.

What are the key properties of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123242724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123242724 — identifiers, structure, computed properties (public domain)

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