3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H22N6O — CID 122287581

IUPAC3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(C#N)c3)cc2)n1
InChIInChI=1S/C23H22N6O/c1-16-13-21(29-11-2-3-12-29)28-23(25-16)27-20-9-7-19(8-10-20)26-22(30)18-6-4-5-17(14-18)15-24/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyFUPMALUTOGOLEO-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.25
Rot. Bonds5

About 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 122287581) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID122287581
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(C#N)c3)cc2)n1
InChIInChI=1S/C23H22N6O/c1-16-13-21(29-11-2-3-12-29)28-23(25-16)27-20-9-7-19(8-10-20)26-22(30)18-6-4-5-17(14-18)15-24/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyFUPMALUTOGOLEO-UHFFFAOYSA-N
XLogP4.25
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435
3-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287309
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
CID 122287620
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249
6-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide
CID 122287660
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]quinoline-2-carboxamide
CID 122287788

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 122287581) is 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(C#N)c3)cc2)n1.
What is the InChIKey of 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is FUPMALUTOGOLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-16-13-21(29-11-2-3-12-29)28-23(25-16)27-20-9-7-19(8-10-20)26-22(30)18-6-4-5-17(14-18)15-24/h4-10,13-14H,2-3,11-12H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 398.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).