2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

C27H27FN8O3 — CID 25113169

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 25113169) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• PubChem CID: 25113169
• Molecular Formula: C27H27FN8O3
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(ccn3C(=O)CN(C)C)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
• InChIKey: DESOLSKAHZZIGK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 129.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 25113169) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(ccn3C(=O)CN(C)C)cc2OC)nc2[nH]ccc12.

What is the InChIKey of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The InChIKey is DESOLSKAHZZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34).

What are the key properties of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 530.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 25113169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).