3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C25H25ClN6O2 — CID 52942182

IUPAC3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1Cl
InChIInChI=1S/C25H25ClN6O2/c1-15-10-17(13-27)11-21(26)22(15)34-24-16(2)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyHHWIGJYKVRTBFJ-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.59
Rot. Bonds6

About 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52942182) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52942182
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1Cl
InChIInChI=1S/C25H25ClN6O2/c1-15-10-17(13-27)11-21(26)22(15)34-24-16(2)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
InChIKeyHHWIGJYKVRTBFJ-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-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52942182) is 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1Cl.
What is the InChIKey of 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is HHWIGJYKVRTBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-15-10-17(13-27)11-21(26)22(15)34-24-16(2)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31).
What are the key properties of 3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-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-[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52942182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).