ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H28ClFN6O5 — CID 142523184

About ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142523184) has the molecular formula C24H28ClFN6O5 and a molecular weight of 534.98 g/mol. Its IUPAC name is ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 142523184
• Molecular Formula: C24H28ClFN6O5
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: C=C(CNC(=O)OC(C)(C)C)Oc1ccc(F)c(Cl)c1CNc1ccn2nc(N)c(C(=O)OCC)c2n1
• InChI: InChI=1S/C24H28ClFN6O5/c1-6-35-22(33)18-20(27)31-32-10-9-17(30-21(18)32)28-12-14-16(8-7-15(26)19(14)25)36-13(2)11-29-23(34)37-24(3,4)5/h7-10H,2,6,11-12H2,1,3-5H3,(H2,27,31)(H,28,30)(H,29,34)
• InChIKey: PHAUKWFMOQRVIX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142523184) is ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C(CNC(=O)OC(C)(C)C)Oc1ccc(F)c(Cl)c1CNc1ccn2nc(N)c(C(=O)OCC)c2n1.

What is the InChIKey of ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is PHAUKWFMOQRVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O5/c1-6-35-22(33)18-20(27)31-32-10-9-17(30-21(18)32)28-12-14-16(8-7-15(26)19(14)25)36-13(2)11-29-23(34)37-24(3,4)5/h7-10H,2,6,11-12H2,1,3-5H3,(H2,27,31)(H,28,30)(H,29,34).

What are the key properties of ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 534.98 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yloxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142523184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).