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

C29H31ClFN7O — CID 158018831

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

(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 158018831) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
• PubChem CID: 158018831
• Molecular Formula: C29H31ClFN7O
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.23
• IUPAC Name: (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
• SMILES: CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1
• InChI: InChI=1S/C29H31ClFN7O/c1-37(2)13-7-10-22(39)17-19-8-6-9-20(16-19)26-25-27(30)35-36-28(25)34-29(33-26)32-21-11-12-23(31)24(18-21)38-14-4-3-5-15-38/h6-12,16,18H,3-5,13-15,17H2,1-2H3,(H2,32,33,34,35,36)/b10-7+
• InChIKey: NQVDMJSMSSKQLX-JXMROGBWSA-N
• XLogP: 5.78
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	5.78
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)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?

The IUPAC name of (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (CID 158018831) is (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.

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

The canonical SMILES for (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.

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

The InChIKey is NQVDMJSMSSKQLX-JXMROGBWSA-N. The full InChI is InChI=1S/C29H31ClFN7O/c1-37(2)13-7-10-22(39)17-19-8-6-9-20(16-19)26-25-27(30)35-36-28(25)34-29(33-26)32-21-11-12-23(31)24(18-21)38-14-4-3-5-15-38/h6-12,16,18H,3-5,13-15,17H2,1-2H3,(H2,32,33,34,35,36)/b10-7+.

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

(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 548.07 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 158018831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).