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

C22H18FN7O — CID 135281156

IUPAC(3R)-3-(3-fluorophenyl)-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)c1cccc(F)c1
InChIInChI=1S/C22H18FN7O/c23-16-3-1-2-13(9-16)19(6-7-31)29-22-24-10-15-8-14(4-5-18(15)28-22)20-17-11-27-30-21(17)26-12-25-20/h1-5,8-12,19,31H,6-7H2,(H,24,28,29)(H,25,26,27,30)/t19-/m1/s1
InChIKeyDPGZFFBFTHOQPE-LJQANCHMSA-N
MW415.43 g/mol
LogP3.64
Rot. Bonds6

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

(3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (PubChem CID 135281156) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
PubChem CID135281156
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name(3R)-3-(3-fluorophenyl)-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)c1cccc(F)c1
InChIInChI=1S/C22H18FN7O/c23-16-3-1-2-13(9-16)19(6-7-31)29-22-24-10-15-8-14(4-5-18(15)28-22)20-17-11-27-30-21(17)26-12-25-20/h1-5,8-12,19,31H,6-7H2,(H,24,28,29)(H,25,26,27,30)/t19-/m1/s1
InChIKeyDPGZFFBFTHOQPE-LJQANCHMSA-N
XLogP3.64
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (CID 135281156) is (3R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-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)c1cccc(F)c1.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The InChIKey is DPGZFFBFTHOQPE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18FN7O/c23-16-3-1-2-13(9-16)19(6-7-31)29-22-24-10-15-8-14(4-5-18(15)28-22)20-17-11-27-30-21(17)26-12-25-20/h1-5,8-12,19,31H,6-7H2,(H,24,28,29)(H,25,26,27,30)/t19-/m1/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
(3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol has a molecular weight of 415.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 135281156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).