[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C43H54F2N12O3 — CID 177160335

About [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 177160335) has the molecular formula C43H54F2N12O3 and a molecular weight of 824.98 g/mol. Its IUPAC name is [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 177160335
• Molecular Formula: C43H54F2N12O3
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.44
• IUPAC Name: [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CNc1cc(F)c(N2CCN(CCC3CCC(OC(=O)N4CCC(c5cnc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5)CC4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C43H54F2N12O3/c1-25(2)57-42-35(40(46)50-24-51-42)36(52-57)37-34(39(60-53-37)28-6-7-28)41-48-22-29(23-49-41)27-11-14-56(15-12-27)43(58)59-31-8-4-26(5-9-31)10-13-54-16-18-55(19-17-54)38-32(44)20-30(47-3)21-33(38)45/h20-28,31,47H,4-19H2,1-3H3,(H2,46,50,51)
• InChIKey: KRDLGQXCVYOEMS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 169.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 177160335) is [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is CNc1cc(F)c(N2CCN(CCC3CCC(OC(=O)N4CCC(c5cnc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5)CC4)CC3)CC2)c(F)c1.

What is the InChIKey of [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is KRDLGQXCVYOEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F2N12O3/c1-25(2)57-42-35(40(46)50-24-51-42)36(52-57)37-34(39(60-53-37)28-6-7-28)41-48-22-29(23-49-41)27-11-14-56(15-12-27)43(58)59-31-8-4-26(5-9-31)10-13-54-16-18-55(19-17-54)38-32(44)20-30(47-3)21-33(38)45/h20-28,31,47H,4-19H2,1-3H3,(H2,46,50,51).

What are the key properties of [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 824.98 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177160335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).