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

C27H27FN8O3 — CID 25218581

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

2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218581) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218581
• Molecular Formula: C27H27FN8O3
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2
• InChI: InChI=1S/C27H27FN8O3/c1-39-21-12-15-7-11-36(22(37)14-35-9-3-10-35)20(15)13-19(21)32-27-33-25-16(6-8-30-25)26(34-27)31-18-5-2-4-17(28)23(18)24(29)38/h2,4-6,8,12-13H,3,7,9-11,14H2,1H3,(H2,29,38)(H3,30,31,32,33,34)
• InChIKey: DUOSEXDXCYSSSZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218581) is 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2.

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

The InChIKey is DUOSEXDXCYSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-39-21-12-15-7-11-36(22(37)14-35-9-3-10-35)20(15)13-19(21)32-27-33-25-16(6-8-30-25)26(34-27)31-18-5-2-4-17(28)23(18)24(29)38/h2,4-6,8,12-13H,3,7,9-11,14H2,1H3,(H2,29,38)(H3,30,31,32,33,34).

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

2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 530.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-(azetidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).