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

C21H17N7O — CID 135281149

IUPAC2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1O
InChIInChI=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
InChIKeyFDYSKXLSYSHMAP-GFCCVEGCSA-N
MW383.42 g/mol
LogP3.84
Rot. Bonds4

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 Name2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol
PubChem CID135281149
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name2-[(1R)-1-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1O
InChIInChI=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
InChIKeyFDYSKXLSYSHMAP-GFCCVEGCSA-N
XLogP3.84
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).