2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol

C₂₁H₁₇N₇O — CID 135281149

About 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol

2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol (PubChem CID 135281149) has the molecular formula C₂₁H₁₇N₇O and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol
• PubChem CID: 135281149
• Molecular Formula: C₂₁H₁₇N₇O
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.15
• IUPAC Name: 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol
• SMILES: C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1O
• InChI: InChI=1S/C21H17N7O/c1-12(15-4-2-3-5-18(15)29)26-21-22-9-14-8-13(6-7-17(14)27-21)19-16-10-25-28-20(16)24-11-23-19/h2-12,29H,1H3,(H,22,26,27)(H,23,24,25,28)/t12-/m1/s1
• InChIKey: FDYSKXLSYSHMAP-GFCCVEGCSA-N
• XLogP: 3.84
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol?

The IUPAC name of 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol (CID 135281149) is 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol is C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1O.

What is the InChIKey of 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol?

The InChIKey is FDYSKXLSYSHMAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17N7O/c1-12(15-4-2-3-5-18(15)29)26-21-22-9-14-8-13(6-7-17(14)27-21)19-16-10-25-28-20(16)24-11-23-19/h2-12,29H,1H3,(H,22,26,27)(H,23,24,25,28)/t12-/m1/s1.

What are the key properties of 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol?

2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol has a molecular weight of 383.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 135281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135281149 — identifiers, structure, computed properties (public domain)

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