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

C28H29FN8O4 — CID 59441999

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

2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59441999) has the molecular formula C28H29FN8O4 and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 59441999
• Molecular Formula: C28H29FN8O4
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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)CN1CCC(O)C1)CC2
• InChI: InChI=1S/C28H29FN8O4/c1-41-22-11-15-6-10-37(23(39)14-36-9-7-16(38)13-36)21(15)12-20(22)33-28-34-26-17(5-8-31-26)27(35-28)32-19-4-2-3-18(29)24(19)25(30)40/h2-5,8,11-12,16,38H,6-7,9-10,13-14H2,1H3,(H2,30,40)(H3,31,32,33,34,35)
• InChIKey: AMAPOUGJOBAUPB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 161.73 Ų
• H-Bond Donors: 5
• 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	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59441999) is 2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-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-(3-hydroxypyrrolidin-1-yl)acetyl]-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-(3-hydroxypyrrolidin-1-yl)acetyl]-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)CN1CCC(O)C1)CC2.

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

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

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

2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-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 2.65, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).