2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C29H33BrFN5O5 — CID 121419694

About 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 121419694) has the molecular formula C29H33BrFN5O5 and a molecular weight of 630.52 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
• PubChem CID: 121419694
• Molecular Formula: C29H33BrFN5O5
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.16
• IUPAC Name: 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
• SMILES: COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccn(-c5ccc(F)cc5)c4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/C29H33BrFN5O5/c1-38-13-15-40-28(37)29(41-16-14-39-2)10-7-19(8-11-29)25-24(30)26(32)36-27(34-25)23(17-33-36)20-9-12-35(18-20)22-5-3-21(31)4-6-22/h3-6,9,12,17-19H,7-8,10-11,13-16,32H2,1-2H3
• InChIKey: MQPLGRWOVQNTPJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 121419694) is 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccn(-c5ccc(F)cc5)c4)cnn3c(N)c2Br)CC1.

What is the InChIKey of 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?

The InChIKey is MQPLGRWOVQNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrFN5O5/c1-38-13-15-40-28(37)29(41-16-14-39-2)10-7-19(8-11-29)25-24(30)26(32)36-27(34-25)23(17-33-36)20-9-12-35(18-20)22-5-3-21(31)4-6-22/h3-6,9,12,17-19H,7-8,10-11,13-16,32H2,1-2H3.

What are the key properties of 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?

2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 630.52 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[7-amino-6-bromo-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 121419694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).