2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile

C21H18N6 — CID 162668974

IUPAC2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)cc1
InChIInChI=1S/C21H18N6/c1-21(2,12-22)16-4-6-17(7-5-16)27-20-18-9-14(15-10-25-26-11-15)3-8-19(18)23-13-24-20/h3-11,13H,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyAPLIBRRHDIPPPE-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.56
Rot. Bonds4

About 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile

2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile (PubChem CID 162668974) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile
PubChem CID162668974
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)cc1
InChIInChI=1S/C21H18N6/c1-21(2,12-22)16-4-6-17(7-5-16)27-20-18-9-14(15-10-25-26-11-15)3-8-19(18)23-13-24-20/h3-11,13H,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyAPLIBRRHDIPPPE-UHFFFAOYSA-N
XLogP4.56
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile (CID 162668974) is 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile is CC(C)(C#N)c1ccc(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)cc1.
What is the InChIKey of 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile?
The InChIKey is APLIBRRHDIPPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-21(2,12-22)16-4-6-17(7-5-16)27-20-18-9-14(15-10-25-26-11-15)3-8-19(18)23-13-24-20/h3-11,13H,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile?
2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile has a molecular weight of 354.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propanenitrile is sourced from PubChem (CID 162668974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).