ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C34H25FN6O4 — CID 123241122

About ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 123241122) has the molecular formula C34H25FN6O4 and a molecular weight of 600.61 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 123241122
• Molecular Formula: C34H25FN6O4
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.19
• IUPAC Name: ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c[nH]c2ncnc(-c3ccc(CCOC(=O)c4c[nH]c5ncnc(-c6ccc7ccccc7c6)c45)cc3F)c12
• InChI: InChI=1S/C34H25FN6O4/c1-2-44-33(42)25-16-37-32-28(25)30(39-18-41-32)23-10-7-19(13-26(23)35)11-12-45-34(43)24-15-36-31-27(24)29(38-17-40-31)22-9-8-20-5-3-4-6-21(20)14-22/h3-10,13-18H,2,11-12H2,1H3,(H,36,38,40)(H,37,39,41)
• InChIKey: XANNJRZQHFZQLS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 123241122) is ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc(CCOC(=O)c4c[nH]c5ncnc(-c6ccc7ccccc7c6)c45)cc3F)c12.

What is the InChIKey of ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is XANNJRZQHFZQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN6O4/c1-2-44-33(42)25-16-37-32-28(25)30(39-18-41-32)23-10-7-19(13-26(23)35)11-12-45-34(43)24-15-36-31-27(24)29(38-17-40-31)22-9-8-20-5-3-4-6-21(20)14-22/h3-10,13-18H,2,11-12H2,1H3,(H,36,38,40)(H,37,39,41).

What are the key properties of ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 600.61 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-fluoro-4-[2-(4-naphthalen-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)oxyethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 123241122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).