3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C25H25ClN6O2 — CID 52941348

IUPAC3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H25ClN6O2/c1-15-9-17(14-27)10-16(2)23(15)34-22-3-6-29-25(31-22)30-20-4-7-32(8-5-20)21-12-18(24(28)33)11-19(26)13-21/h3,6,9-13,20H,4-5,7-8H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeySAUZDBSPSHBLOV-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.59
Rot. Bonds6

About 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52941348) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52941348
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1
InChIInChI=1S/C25H25ClN6O2/c1-15-9-17(14-27)10-16(2)23(15)34-22-3-6-29-25(31-22)30-20-4-7-32(8-5-20)21-12-18(24(28)33)11-19(26)13-21/h3,6,9-13,20H,4-5,7-8H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeySAUZDBSPSHBLOV-UHFFFAOYSA-N
XLogP4.59
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52941348) is 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1.
What is the InChIKey of 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is SAUZDBSPSHBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-15-9-17(14-27)10-16(2)23(15)34-22-3-6-29-25(31-22)30-20-4-7-32(8-5-20)21-12-18(24(28)33)11-19(26)13-21/h3,6,9-13,20H,4-5,7-8H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 476.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52941348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).