3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

C23H22N6O2 — CID 44525937

IUPAC3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)c4cccc(C#N)c4)C3)n2)cc1
InChIInChI=1S/C23H22N6O2/c1-31-20-7-5-18(6-8-20)27-23-25-11-9-21(28-23)29-12-10-19(15-29)26-22(30)17-4-2-3-16(13-17)14-24/h2-9,11,13,19H,10,12,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyZFKPDSQTZQYIFC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.11
Rot. Bonds6

About 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (PubChem CID 44525937) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
PubChem CID44525937
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)c4cccc(C#N)c4)C3)n2)cc1
InChIInChI=1S/C23H22N6O2/c1-31-20-7-5-18(6-8-20)27-23-25-11-9-21(28-23)29-12-10-19(15-29)26-22(30)17-4-2-3-16(13-17)14-24/h2-9,11,13,19H,10,12,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyZFKPDSQTZQYIFC-UHFFFAOYSA-N
XLogP3.11
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (CID 44525937) is 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is COc1ccc(Nc2nccc(N3CCC(NC(=O)c4cccc(C#N)c4)C3)n2)cc1.
What is the InChIKey of 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is ZFKPDSQTZQYIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-31-20-7-5-18(6-8-20)27-23-25-11-9-21(28-23)29-12-10-19(15-29)26-22(30)17-4-2-3-16(13-17)14-24/h2-9,11,13,19H,10,12,15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44525937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).