3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile

C26H22ClN7O — CID 129166043

IUPAC3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
SMILESCc1noc(C)c1-c1ccc2nc(-c3cnn(CCC#N)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C26H22ClN7O/c1-16-24(17(2)35-33-16)19-7-8-23-22(12-19)26(29-13-18-5-3-6-21(27)11-18)32-25(31-23)20-14-30-34(15-20)10-4-9-28/h3,5-8,11-12,14-15H,4,10,13H2,1-2H3,(H,29,31,32)
InChIKeyAAOBRKYSVOYCDP-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.94
Rot. Bonds7

About 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile (PubChem CID 129166043) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
PubChem CID129166043
Molecular FormulaC26H22ClN7O
Molecular Weight483.96 g/mol
Exact Mass483.16
IUPAC Name3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
SMILESCc1noc(C)c1-c1ccc2nc(-c3cnn(CCC#N)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C26H22ClN7O/c1-16-24(17(2)35-33-16)19-7-8-23-22(12-19)26(29-13-18-5-3-6-21(27)11-18)32-25(31-23)20-14-30-34(15-20)10-4-9-28/h3,5-8,11-12,14-15H,4,10,13H2,1-2H3,(H,29,31,32)
InChIKeyAAOBRKYSVOYCDP-UHFFFAOYSA-N
XLogP5.94
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile (CID 129166043) is 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile is Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCC#N)c3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is AAOBRKYSVOYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O/c1-16-24(17(2)35-33-16)19-7-8-23-22(12-19)26(29-13-18-5-3-6-21(27)11-18)32-25(31-23)20-14-30-34(15-20)10-4-9-28/h3,5-8,11-12,14-15H,4,10,13H2,1-2H3,(H,29,31,32).
What are the key properties of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 483.96 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 129166043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).