1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea

C33H39FN8O3 — CID 68520644

About 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea

1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 68520644) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 68520644
• Molecular Formula: C33H39FN8O3
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.31
• IUPAC Name: 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)C(C)(C)C5)cc4)cc3F)nc21
• InChI: InChI=1S/C33H39FN8O3/c1-5-40-13-12-26-29(40)37-28(38-30(26)41-16-18-45-19-17-41)25-11-10-24(20-27(25)34)36-32(44)35-23-8-6-22(7-9-23)31(43)42-15-14-39(4)33(2,3)21-42/h6-13,20H,5,14-19,21H2,1-4H3,(H2,35,36,44)
• InChIKey: SPTZUKIJOLUSQK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea (CID 68520644) is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea is CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)C(C)(C)C5)cc4)cc3F)nc21.

What is the InChIKey of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is SPTZUKIJOLUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-5-40-13-12-26-29(40)37-28(38-30(26)41-16-18-45-19-17-41)25-11-10-24(20-27(25)34)36-32(44)35-23-8-6-22(7-9-23)31(43)42-15-14-39(4)33(2,3)21-42/h6-13,20H,5,14-19,21H2,1-4H3,(H2,35,36,44).

What are the key properties of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?

1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 614.73 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 68520644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).