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

C32H38FN9O3 — CID 25218587

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

2-fluoro-6-[[2-[[5-methoxy-1-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218587) has the molecular formula C32H38FN9O3 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218587
• Molecular Formula: C32H38FN9O3
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.31
• IUPAC Name: 2-fluoro-6-[[2-[[5-methoxy-1-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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)CCN1CCN(C(C)C)CC1)CC2
• InChI: InChI=1S/C32H38FN9O3/c1-19(2)41-15-13-40(14-16-41)11-9-27(43)42-12-8-20-17-26(45-3)24(18-25(20)42)37-32-38-30-21(7-10-35-30)31(39-32)36-23-6-4-5-22(33)28(23)29(34)44/h4-7,10,17-19H,8-9,11-16H2,1-3H3,(H2,34,44)(H3,35,36,37,38,39)
• InChIKey: IRAGSKPXCRLVGU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 144.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	4.00
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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218587) is 2-fluoro-6-[[2-[[5-methoxy-1-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-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)CCN1CCN(C(C)C)CC1)CC2.

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

The InChIKey is IRAGSKPXCRLVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3/c1-19(2)41-15-13-40(14-16-41)11-9-27(43)42-12-8-20-17-26(45-3)24(18-25(20)42)37-32-38-30-21(7-10-35-30)31(39-32)36-23-6-4-5-22(33)28(23)29(34)44/h4-7,10,17-19H,8-9,11-16H2,1-3H3,(H2,34,44)(H3,35,36,37,38,39).

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

2-fluoro-6-[[2-[[5-methoxy-1-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 615.71 g/mol, XLogP of 4.00, 10 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-(4-propan-2-ylpiperazin-1-yl)propanoyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).