(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol

C22H19N7O — CID 135281236

IUPAC(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
SMILESOCC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c30-9-8-19(14-4-2-1-3-5-14)28-22-23-11-16-10-15(6-7-18(16)27-22)20-17-12-26-29-21(17)25-13-24-20/h1-7,10-13,19,30H,8-9H2,(H,23,27,28)(H,24,25,26,29)/t19-/m1/s1
InChIKeyYZFJVNVYNJGMSE-LJQANCHMSA-N
MW397.44 g/mol
LogP3.50
Rot. Bonds6

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

(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (PubChem CID 135281236) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
PubChem CID135281236
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
SMILESOCC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c30-9-8-19(14-4-2-1-3-5-14)28-22-23-11-16-10-15(6-7-18(16)27-22)20-17-12-26-29-21(17)25-13-24-20/h1-7,10-13,19,30H,8-9H2,(H,23,27,28)(H,24,25,26,29)/t19-/m1/s1
InChIKeyYZFJVNVYNJGMSE-LJQANCHMSA-N
XLogP3.50
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (CID 135281236) is (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol is OCC[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The InChIKey is YZFJVNVYNJGMSE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19N7O/c30-9-8-19(14-4-2-1-3-5-14)28-22-23-11-16-10-15(6-7-18(16)27-22)20-17-12-26-29-21(17)25-13-24-20/h1-7,10-13,19,30H,8-9H2,(H,23,27,28)(H,24,25,26,29)/t19-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
(3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol has a molecular weight of 397.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 135281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).