tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate

C32H37FN8O5 — CID 167525157

About tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 167525157) has the molecular formula C32H37FN8O5 and a molecular weight of 632.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 167525157
• Molecular Formula: C32H37FN8O5
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.29
• IUPAC Name: tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1ncc(F)cc1C1COCCN1c1ccn2ncc(C(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2n1
• InChI: InChI=1S/C32H37FN8O5/c1-32(2,3)46-31(43)39-13-11-38(12-14-39)23-7-5-22(6-8-23)36-29(42)25-19-35-41-10-9-27(37-28(25)41)40-15-16-45-20-26(40)24-17-21(33)18-34-30(24)44-4/h5-10,17-19,26H,11-16,20H2,1-4H3,(H,36,42)
• InChIKey: RFGSZLMMKVAATL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 126.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 167525157) is tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate is COc1ncc(F)cc1C1COCCN1c1ccn2ncc(C(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2n1.

What is the InChIKey of tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is RFGSZLMMKVAATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O5/c1-32(2,3)46-31(43)39-13-11-38(12-14-39)23-7-5-22(6-8-23)36-29(42)25-19-35-41-10-9-27(37-28(25)41)40-15-16-45-20-26(40)24-17-21(33)18-34-30(24)44-4/h5-10,17-19,26H,11-16,20H2,1-4H3,(H,36,42).

What are the key properties of tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 632.70 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-[3-(5-fluoro-2-methoxy-3-pyridinyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167525157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).