3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C19H17N7O — CID 164609050

IUPAC3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)CNC3=O)nc1-c1cnn(CCC#N)c1
InChIInChI=1S/C19H17N7O/c1-12-8-22-19(24-15-3-4-16-13(7-15)9-21-18(16)27)25-17(12)14-10-23-26(11-14)6-2-5-20/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,21,27)(H,22,24,25)
InChIKeyWZCAXUNOMZZMQX-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.55
Rot. Bonds5

About 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164609050) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID164609050
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc3c(c2)CNC3=O)nc1-c1cnn(CCC#N)c1
InChIInChI=1S/C19H17N7O/c1-12-8-22-19(24-15-3-4-16-13(7-15)9-21-18(16)27)25-17(12)14-10-23-26(11-14)6-2-5-20/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,21,27)(H,22,24,25)
InChIKeyWZCAXUNOMZZMQX-UHFFFAOYSA-N
XLogP2.55
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 164609050) is 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is Cc1cnc(Nc2ccc3c(c2)CNC3=O)nc1-c1cnn(CCC#N)c1.
What is the InChIKey of 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is WZCAXUNOMZZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-12-8-22-19(24-15-3-4-16-13(7-15)9-21-18(16)27)25-17(12)14-10-23-26(11-14)6-2-5-20/h3-4,7-8,10-11H,2,6,9H2,1H3,(H,21,27)(H,22,24,25).
What are the key properties of 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 359.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).