3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile

C27H22ClN7O — CID 129166009

IUPAC3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
SMILESCn1cc(-c2ccc3nc(-c4cnn(CCC#N)c4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O
InChIInChI=1S/C27H22ClN7O/c1-34-16-20(7-9-25(34)36)19-6-8-24-23(13-19)27(30-14-18-4-2-5-22(28)12-18)33-26(32-24)21-15-31-35(17-21)11-3-10-29/h2,4-9,12-13,15-17H,3,11,14H2,1H3,(H,30,32,33)
InChIKeyPUGWFLIALQRGCM-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.04
Rot. Bonds7

About 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile (PubChem CID 129166009) has the molecular formula C27H22ClN7O and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
PubChem CID129166009
Molecular FormulaC27H22ClN7O
Molecular Weight495.97 g/mol
Exact Mass495.16
IUPAC Name3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile
SMILESCn1cc(-c2ccc3nc(-c4cnn(CCC#N)c4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O
InChIInChI=1S/C27H22ClN7O/c1-34-16-20(7-9-25(34)36)19-6-8-24-23(13-19)27(30-14-18-4-2-5-22(28)12-18)33-26(32-24)21-15-31-35(17-21)11-3-10-29/h2,4-9,12-13,15-17H,3,11,14H2,1H3,(H,30,32,33)
InChIKeyPUGWFLIALQRGCM-UHFFFAOYSA-N
XLogP5.04
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.04
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-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile (CID 129166009) is 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile is Cn1cc(-c2ccc3nc(-c4cnn(CCC#N)c4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O.
What is the InChIKey of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is PUGWFLIALQRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O/c1-34-16-20(7-9-25(34)36)19-6-8-24-23(13-19)27(30-14-18-4-2-5-22(28)12-18)33-26(32-24)21-15-31-35(17-21)11-3-10-29/h2,4-9,12-13,15-17H,3,11,14H2,1H3,(H,30,32,33).
What are the key properties of 3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-[(3-chlorophenyl)methylamino]-6-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 495.97 g/mol, XLogP of 5.04, 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-(1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 129166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).