1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C31H35N7O2 — CID 149101831

About 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 149101831) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 149101831
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2cnn3C2CCCCO2)c1
• InChI: InChI=1S/C31H35N7O2/c1-3-26(39)20-22-7-6-8-23(19-22)29-27-21-32-38(28-9-4-5-18-40-28)30(27)35-31(34-29)33-24-10-12-25(13-11-24)37-16-14-36(2)15-17-37/h3,6-8,10-13,19,21,28H,1,4-5,9,14-18,20H2,2H3,(H,33,34,35)
• InChIKey: QUTYSBKASYJRGZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 149101831) is 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2cnn3C2CCCCO2)c1.

What is the InChIKey of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is QUTYSBKASYJRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-3-26(39)20-22-7-6-8-23(19-22)29-27-21-32-38(28-9-4-5-18-40-28)30(27)35-31(34-29)33-24-10-12-25(13-11-24)37-16-14-36(2)15-17-37/h3,6-8,10-13,19,21,28H,1,4-5,9,14-18,20H2,2H3,(H,33,34,35).

What are the key properties of 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 537.67 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 149101831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).