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

C31H36FN9O3 — CID 25218584

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

2-fluoro-6-[[2-[[5-methoxy-1-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218584) has the molecular formula C31H36FN9O3 and a molecular weight of 601.69 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-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-(4-propan-2-ylpiperazin-1-yl)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218584
• Molecular Formula: C31H36FN9O3
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.29
• IUPAC Name: 2-fluoro-6-[[2-[[5-methoxy-1-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-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)CN1CCN(C(C)C)CC1)CC2
• InChI: InChI=1S/C31H36FN9O3/c1-18(2)40-13-11-39(12-14-40)17-26(42)41-10-8-19-15-25(44-3)23(16-24(19)41)36-31-37-29-20(7-9-34-29)30(38-31)35-22-6-4-5-21(32)27(22)28(33)43/h4-7,9,15-16,18H,8,10-14,17H2,1-3H3,(H2,33,43)(H3,34,35,36,37,38)
• InChIKey: NYPPEWQPHYILTM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 144.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	3.61
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-(4-propan-2-ylpiperazin-1-yl)acetyl]-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-(4-propan-2-ylpiperazin-1-yl)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218584) is 2-fluoro-6-[[2-[[5-methoxy-1-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-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-(4-propan-2-ylpiperazin-1-yl)acetyl]-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-(4-propan-2-ylpiperazin-1-yl)acetyl]-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)CN1CCN(C(C)C)CC1)CC2.

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

The InChIKey is NYPPEWQPHYILTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9O3/c1-18(2)40-13-11-39(12-14-40)17-26(42)41-10-8-19-15-25(44-3)23(16-24(19)41)36-31-37-29-20(7-9-34-29)30(38-31)35-22-6-4-5-21(32)27(22)28(33)43/h4-7,9,15-16,18H,8,10-14,17H2,1-3H3,(H2,33,43)(H3,34,35,36,37,38).

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

2-fluoro-6-[[2-[[5-methoxy-1-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 601.69 g/mol, XLogP of 3.61, 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-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).