2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C27H24FN9O3 — CID 25218582

About 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218582) has the molecular formula C27H24FN9O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218582
• Molecular Formula: C27H24FN9O3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2
• InChI: InChI=1S/C27H24FN9O3/c1-40-21-11-15-6-9-37(22(38)13-36-10-8-30-14-36)20(15)12-19(21)33-27-34-25-16(5-7-31-25)26(35-27)32-18-4-2-3-17(28)23(18)24(29)39/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H2,29,39)(H3,31,32,33,34,35)
• InChIKey: VTRPSKIFOIGMRA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 156.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218582) is 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2.

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

The InChIKey is VTRPSKIFOIGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O3/c1-40-21-11-15-6-9-37(22(38)13-36-10-8-30-14-36)20(15)12-19(21)33-27-34-25-16(5-7-31-25)26(35-27)32-18-4-2-3-17(28)23(18)24(29)39/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H2,29,39)(H3,31,32,33,34,35).

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

2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 541.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[[1-(2-imidazol-1-ylacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).