4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C30H30N6O2S — CID 177379817

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1cc(-c2cccs2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIInChI=1S/C30H30N6O2S/c1-19-14-22(17-31)15-20(2)28(19)38-27-16-25(26-4-3-13-39-26)34-30(35-27)33-24-9-11-36(12-10-24)18-21-5-7-23(8-6-21)29(32)37/h3-8,13-16,24H,9-12,18H2,1-2H3,(H2,32,37)(H,33,34,35)
InChIKeyUPEVMHKRMQBNEJ-UHFFFAOYSA-N
MW538.68 g/mol
LogP5.66
Rot. Bonds8

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 177379817) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID177379817
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1cc(-c2cccs2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIInChI=1S/C30H30N6O2S/c1-19-14-22(17-31)15-20(2)28(19)38-27-16-25(26-4-3-13-39-26)34-30(35-27)33-24-9-11-36(12-10-24)18-21-5-7-23(8-6-21)29(32)37/h3-8,13-16,24H,9-12,18H2,1-2H3,(H2,32,37)(H,33,34,35)
InChIKeyUPEVMHKRMQBNEJ-UHFFFAOYSA-N
XLogP5.66
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 177379817) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1cc(-c2cccs2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is UPEVMHKRMQBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-14-22(17-31)15-20(2)28(19)38-27-16-25(26-4-3-13-39-26)34-30(35-27)33-24-9-11-36(12-10-24)18-21-5-7-23(8-6-21)29(32)37/h3-8,13-16,24H,9-12,18H2,1-2H3,(H2,32,37)(H,33,34,35).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 538.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 177379817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).