N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide

C27H29FN12O — CID 143429263

About N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide

N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide (PubChem CID 143429263) has the molecular formula C27H29FN12O and a molecular weight of 556.61 g/mol. Its IUPAC name is N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide
• PubChem CID: 143429263
• Molecular Formula: C27H29FN12O
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.26
• IUPAC Name: N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide
• SMILES: Cc1cc(-c2ccc(F)c(N3CCN(CCn4ncc5c(/N=C(\N)c6nccnc6C)nc(N)nc54)CC3)c2)on1
• InChI: InChI=1S/C27H29FN12O/c1-16-13-22(41-37-16)18-3-4-20(28)21(14-18)39-10-7-38(8-11-39)9-12-40-26-19(15-33-40)25(35-27(30)36-26)34-24(29)23-17(2)31-5-6-32-23/h3-6,13-15H,7-12H2,1-2H3,(H4,29,30,34,35,36)
• InChIKey: ZVKIEUHMAGWQAK-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 166.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide?

The IUPAC name of N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide (CID 143429263) is N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide.

What is the SMILES notation for N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide?

The canonical SMILES for N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide is Cc1cc(-c2ccc(F)c(N3CCN(CCn4ncc5c(/N=C(\N)c6nccnc6C)nc(N)nc54)CC3)c2)on1.

What is the InChIKey of N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide?

The InChIKey is ZVKIEUHMAGWQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN12O/c1-16-13-22(41-37-16)18-3-4-20(28)21(14-18)39-10-7-38(8-11-39)9-12-40-26-19(15-33-40)25(35-27(30)36-26)34-24(29)23-17(2)31-5-6-32-23/h3-6,13-15H,7-12H2,1-2H3,(H4,29,30,34,35,36).

What are the key properties of N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide?

N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide has a molecular weight of 556.61 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-amino-1-[2-[4-[2-fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide is sourced from PubChem (CID 143429263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).