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

C29H31FN8O4 — CID 25218586

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

2-fluoro-6-[[2-[[5-methoxy-1-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218586) has the molecular formula C29H31FN8O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-(3-morpholin-4-ylpropanoyl)-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-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218586
• Molecular Formula: C29H31FN8O4
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-fluoro-6-[[2-[[5-methoxy-1-(3-morpholin-4-ylpropanoyl)-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)CCN1CCOCC1)CC2
• InChI: InChI=1S/C29H31FN8O4/c1-41-23-15-17-6-10-38(24(39)7-9-37-11-13-42-14-12-37)22(17)16-21(23)34-29-35-27-18(5-8-32-27)28(36-29)33-20-4-2-3-19(30)25(20)26(31)40/h2-5,8,15-16H,6-7,9-14H2,1H3,(H2,31,40)(H3,32,33,34,35,36)
• InChIKey: VEKQRWMLMKCRSW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 150.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	3.30
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-(3-morpholin-4-ylpropanoyl)-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-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218586) is 2-fluoro-6-[[2-[[5-methoxy-1-(3-morpholin-4-ylpropanoyl)-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-(3-morpholin-4-ylpropanoyl)-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-(3-morpholin-4-ylpropanoyl)-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)CCN1CCOCC1)CC2.

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

The InChIKey is VEKQRWMLMKCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O4/c1-41-23-15-17-6-10-38(24(39)7-9-37-11-13-42-14-12-37)22(17)16-21(23)34-29-35-27-18(5-8-32-27)28(36-29)33-20-4-2-3-19(30)25(20)26(31)40/h2-5,8,15-16H,6-7,9-14H2,1H3,(H2,31,40)(H3,32,33,34,35,36).

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

2-fluoro-6-[[2-[[5-methoxy-1-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 574.62 g/mol, XLogP of 3.30, 9 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-(3-morpholin-4-ylpropanoyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).