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

C28H30FN7O2 — CID 25218598

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

4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218598) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218598
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
• InChI: InChI=1S/C28H30FN7O2/c1-3-12-36-13-4-5-18(16-36)17-6-9-22(24(14-17)38-2)33-28-34-26-21(10-11-31-26)27(35-28)32-23-15-19(29)7-8-20(23)25(30)37/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35)
• InChIKey: QTBXDXGNGINERX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218598) is 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1.

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

The InChIKey is QTBXDXGNGINERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-3-12-36-13-4-5-18(16-36)17-6-9-22(24(14-17)38-2)33-28-34-26-21(10-11-31-26)27(35-28)32-23-15-19(29)7-8-20(23)25(30)37/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,30,37)(H3,31,32,33,34,35).

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

4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 515.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[[2-[2-methoxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).