N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C26H25F2N7O — CID 11634558

About N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine

N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 11634558) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 11634558
• Molecular Formula: C26H25F2N7O
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.21
• IUPAC Name: N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: COc1ccc(C#CCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
• InChI: InChI=1S/C26H25F2N7O/c1-34-10-12-35(13-11-34)9-3-4-17-5-8-23(36-2)19(14-17)24-20-16-29-26(31-25(20)33-32-24)30-22-7-6-18(27)15-21(22)28/h5-8,14-16H,9-13H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: UXUUMXOGVXEWPW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 11634558) is N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(C#CCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.

What is the InChIKey of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is UXUUMXOGVXEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-34-10-12-35(13-11-34)9-3-4-17-5-8-23(36-2)19(14-17)24-20-16-29-26(31-25(20)33-32-24)30-22-7-6-18(27)15-21(22)28/h5-8,14-16H,9-13H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 489.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 11634558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).