N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C27H21N5O2 — CID 130409147

About N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 130409147) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 130409147
• Molecular Formula: C27H21N5O2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.17
• IUPAC Name: N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21
• InChI: InChI=1S/C27H21N5O2/c1-2-25(33)30-24-11-7-6-8-20(24)17-32-27-23(16-28-18-29-27)26(31-32)19-12-14-22(15-13-19)34-21-9-4-3-5-10-21/h2-16,18H,1,17H2,(H,30,33)
• InChIKey: QYXFONINKFCQQC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 130409147) is N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21.

What is the InChIKey of N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is QYXFONINKFCQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-2-25(33)30-24-11-7-6-8-20(24)17-32-27-23(16-28-18-29-27)26(31-32)19-12-14-22(15-13-19)34-21-9-4-3-5-10-21/h2-16,18H,1,17H2,(H,30,33).

What are the key properties of N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?

N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 447.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 130409147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).