3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile

C17H19ClN6 — CID 171997109

IUPAC3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(NC2CCN(c3ccc(C#N)cc3Cl)C2)ncn1
InChIInChI=1S/C17H19ClN6/c1-23(2)17-8-16(20-11-21-17)22-13-5-6-24(10-13)15-4-3-12(9-19)7-14(15)18/h3-4,7-8,11,13H,5-6,10H2,1-2H3,(H,20,21,22)
InChIKeyPKYVLFOKRQYXNW-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile

3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 171997109) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID171997109
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)c1cc(NC2CCN(c3ccc(C#N)cc3Cl)C2)ncn1
InChIInChI=1S/C17H19ClN6/c1-23(2)17-8-16(20-11-21-17)22-13-5-6-24(10-13)15-4-3-12(9-19)7-14(15)18/h3-4,7-8,11,13H,5-6,10H2,1-2H3,(H,20,21,22)
InChIKeyPKYVLFOKRQYXNW-UHFFFAOYSA-N
XLogP2.76
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile (CID 171997109) is 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile is CN(C)c1cc(NC2CCN(c3ccc(C#N)cc3Cl)C2)ncn1.
What is the InChIKey of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is PKYVLFOKRQYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-23(2)17-8-16(20-11-21-17)22-13-5-6-24(10-13)15-4-3-12(9-19)7-14(15)18/h3-4,7-8,11,13H,5-6,10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile?
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 342.83 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 171997109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).