3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C25H27N7O — CID 52943897

IUPAC3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H27N7O/c1-16-12-18(15-26)13-17(2)23(16)30-22-6-9-28-25(31-22)29-20-7-10-32(11-8-20)21-5-3-4-19(14-21)24(27)33/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyJAPBEUUVCDEABS-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52943897) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52943897
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H27N7O/c1-16-12-18(15-26)13-17(2)23(16)30-22-6-9-28-25(31-22)29-20-7-10-32(11-8-20)21-5-3-4-19(14-21)24(27)33/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyJAPBEUUVCDEABS-UHFFFAOYSA-N
XLogP3.89
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52943897) is 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1.
What is the InChIKey of 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is JAPBEUUVCDEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-16-12-18(15-26)13-17(2)23(16)30-22-6-9-28-25(31-22)29-20-7-10-32(11-8-20)21-5-3-4-19(14-21)24(27)33/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 441.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-cyano-2,6-dimethylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52943897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).