3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol

C23H25FN6O — CID 70889439

IUPAC3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C23H25FN6O/c1-30(8-3-9-31)23-19-12-16(17-13-26-27-14-17)6-7-21(19)28-22(29-23)20(25)11-15-4-2-5-18(24)10-15/h2,4-7,10,12-14,20,31H,3,8-9,11,25H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyABAXGKKDZNTTAD-HXUWFJFHSA-N
MW420.49 g/mol
LogP3.22
Rot. Bonds8

About 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol

3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol (PubChem CID 70889439) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
PubChem CID70889439
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C23H25FN6O/c1-30(8-3-9-31)23-19-12-16(17-13-26-27-14-17)6-7-21(19)28-22(29-23)20(25)11-15-4-2-5-18(24)10-15/h2,4-7,10,12-14,20,31H,3,8-9,11,25H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyABAXGKKDZNTTAD-HXUWFJFHSA-N
XLogP3.22
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol (CID 70889439) is 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol is CN(CCCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The InChIKey is ABAXGKKDZNTTAD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-30(8-3-9-31)23-19-12-16(17-13-26-27-14-17)6-7-21(19)28-22(29-23)20(25)11-15-4-2-5-18(24)10-15/h2,4-7,10,12-14,20,31H,3,8-9,11,25H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol has a molecular weight of 420.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 70889439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).