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

C28H29FN8O4 — CID 25218583

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

2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218583) has the molecular formula C28H29FN8O4 and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218583
• Molecular Formula: C28H29FN8O4
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-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)CN1CCOCC1)CC2
• InChI: InChI=1S/C28H29FN8O4/c1-40-22-13-16-6-8-37(23(38)15-36-9-11-41-12-10-36)21(16)14-20(22)33-28-34-26-17(5-7-31-26)27(35-28)32-19-4-2-3-18(29)24(19)25(30)39/h2-5,7,13-14H,6,8-12,15H2,1H3,(H2,30,39)(H3,31,32,33,34,35)
• InChIKey: VMSXLNMNMRCQPD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 150.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218583) is 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-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-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-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)CN1CCOCC1)CC2.

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

The InChIKey is VMSXLNMNMRCQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O4/c1-40-22-13-16-6-8-37(23(38)15-36-9-11-41-12-10-36)21(16)14-20(22)33-28-34-26-17(5-7-31-26)27(35-28)32-19-4-2-3-18(29)24(19)25(30)39/h2-5,7,13-14H,6,8-12,15H2,1H3,(H2,30,39)(H3,31,32,33,34,35).

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

2-fluoro-6-[[2-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 560.59 g/mol, XLogP of 2.91, 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-[[5-methoxy-1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).