(E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

C29H32FN7O — CID 157137074

About (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (PubChem CID 157137074) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
• PubChem CID: 157137074
• Molecular Formula: C29H32FN7O
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.27
• IUPAC Name: (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
• SMILES: CN(C)C/C=C/C(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C29H32FN7O/c1-36(2)11-7-10-25(38)16-20-14-21(17-22(30)15-20)27-26-19-31-35-28(26)34-29(33-27)32-23-8-6-9-24(18-23)37-12-4-3-5-13-37/h6-10,14-15,17-19H,3-5,11-13,16H2,1-2H3,(H2,31,32,33,34,35)/b10-7+
• InChIKey: BNUDBPHMQRVYJU-JXMROGBWSA-N
• XLogP: 5.12
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?

The IUPAC name of (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (CID 157137074) is (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.

What is the SMILES notation for (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?

The canonical SMILES for (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?

The InChIKey is BNUDBPHMQRVYJU-JXMROGBWSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-36(2)11-7-10-25(38)16-20-14-21(17-22(30)15-20)27-26-19-31-35-28(26)34-29(33-27)32-23-8-6-9-24(18-23)37-12-4-3-5-13-37/h6-10,14-15,17-19H,3-5,11-13,16H2,1-2H3,(H2,31,32,33,34,35)/b10-7+.

What are the key properties of (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?

(E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one has a molecular weight of 513.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 157137074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).