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

C25H25FN8O3 — CID 25218576

About 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)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-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218576) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)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-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218576
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
• InChI: InChI=1S/C25H25FN8O3/c1-28-12-20(35)34-9-7-13-10-19(37-2)17(11-18(13)34)31-25-32-23-14(6-8-29-23)24(33-25)30-16-5-3-4-15(26)21(16)22(27)36/h3-6,8,10-11,28H,7,9,12H2,1-2H3,(H2,27,36)(H3,29,30,31,32,33)
• InChIKey: WMNYFCPOALWAPO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 150.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)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-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218576) is 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)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-(methylamino)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-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21.

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

The InChIKey is WMNYFCPOALWAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-28-12-20(35)34-9-7-13-10-19(37-2)17(11-18(13)34)31-25-32-23-14(6-8-29-23)24(33-25)30-16-5-3-4-15(26)21(16)22(27)36/h3-6,8,10-11,28H,7,9,12H2,1-2H3,(H2,27,36)(H3,29,30,31,32,33).

What are the key properties of 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)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-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 504.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[[5-methoxy-1-[2-(methylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).