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

C30H34FN7O2 — CID 25218599

About 4-fluoro-2-[[2-[2-propan-2-yloxy-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-propan-2-yloxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218599) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-propan-2-yloxy-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-propan-2-yloxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218599
• Molecular Formula: C30H34FN7O2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.28
• IUPAC Name: 4-fluoro-2-[[2-[2-propan-2-yloxy-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(C)C)c2)C1
• InChI: InChI=1S/C30H34FN7O2/c1-4-13-38-14-5-6-20(17-38)19-7-10-24(26(15-19)40-18(2)3)35-30-36-28-23(11-12-33-28)29(37-30)34-25-16-21(31)8-9-22(25)27(32)39/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H2,32,39)(H3,33,34,35,36,37)
• InChIKey: LLJQAOJWAQJFPC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[2-propan-2-yloxy-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-propan-2-yloxy-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218599) is 4-fluoro-2-[[2-[2-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-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(C)C)c2)C1.

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

The InChIKey is LLJQAOJWAQJFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-4-13-38-14-5-6-20(17-38)19-7-10-24(26(15-19)40-18(2)3)35-30-36-28-23(11-12-33-28)29(37-30)34-25-16-21(31)8-9-22(25)27(32)39/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H2,32,39)(H3,33,34,35,36,37).

What are the key properties of 4-fluoro-2-[[2-[2-propan-2-yloxy-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-propan-2-yloxy-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 543.65 g/mol, XLogP of 5.97, 10 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-propan-2-yloxy-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 25218599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).