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

C27H28FN7O — CID 25218595

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

2-[[2-[2-fluoro-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218595) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[[2-[2-fluoro-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: 2-[[2-[2-fluoro-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218595
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[[2-[2-fluoro-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(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(F)c2)C1
• InChI: InChI=1S/C27H28FN7O/c1-2-13-35-14-5-6-18(16-35)17-9-10-23(21(28)15-17)32-27-33-25-20(11-12-30-25)26(34-27)31-22-8-4-3-7-19(22)24(29)36/h3-4,6-12,15H,2,5,13-14,16H2,1H3,(H2,29,36)(H3,30,31,32,33,34)
• InChIKey: CGLNKCUZVMEOBR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-fluoro-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 2-[[2-[2-fluoro-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218595) is 2-[[2-[2-fluoro-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 2-[[2-[2-fluoro-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 2-[[2-[2-fluoro-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(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(F)c2)C1.

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

The InChIKey is CGLNKCUZVMEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-2-13-35-14-5-6-18(16-35)17-9-10-23(21(28)15-17)32-27-33-25-20(11-12-30-25)26(34-27)31-22-8-4-3-7-19(22)24(29)36/h3-4,6-12,15H,2,5,13-14,16H2,1H3,(H2,29,36)(H3,30,31,32,33,34).

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

2-[[2-[2-fluoro-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 485.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-fluoro-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 25218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).