ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H37FN6O3 — CID 139455204

About ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 139455204) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 139455204
• Molecular Formula: C28H37FN6O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCCc1ccc(F)cc1[C@H]1CCCN1c1ccn2nc(NCCN3CCOCC3)c(C(=O)OCC)c2n1
• InChI: InChI=1S/C28H37FN6O3/c1-3-6-20-8-9-21(29)19-22(20)23-7-5-12-34(23)24-10-13-35-27(31-24)25(28(36)38-4-2)26(32-35)30-11-14-33-15-17-37-18-16-33/h8-10,13,19,23H,3-7,11-12,14-18H2,1-2H3,(H,30,32)/t23-/m1/s1
• InChIKey: JLXAMVSQJHKBHN-HSZRJFAPSA-N
• XLogP: 4.08
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 139455204) is ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCCc1ccc(F)cc1[C@H]1CCCN1c1ccn2nc(NCCN3CCOCC3)c(C(=O)OCC)c2n1.

What is the InChIKey of ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is JLXAMVSQJHKBHN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-3-6-20-8-9-21(29)19-22(20)23-7-5-12-34(23)24-10-13-35-27(31-24)25(28(36)38-4-2)26(32-35)30-11-14-33-15-17-37-18-16-33/h8-10,13,19,23H,3-7,11-12,14-18H2,1-2H3,(H,30,32)/t23-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 139455204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).