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

C24H22BrClN6O2 — CID 24958769

IUPAC3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIInChI=1S/C24H22BrClN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31)
InChIKeyABGHEVXZRVAYSV-UHFFFAOYSA-N
MW541.84 g/mol
LogP5.04
Rot. Bonds6

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

3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 24958769) has the molecular formula C24H22BrClN6O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID24958769
Molecular FormulaC24H22BrClN6O2
Molecular Weight541.84 g/mol
Exact Mass540.07
IUPAC Name3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIInChI=1S/C24H22BrClN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31)
InChIKeyABGHEVXZRVAYSV-UHFFFAOYSA-N
XLogP5.04
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 24958769) is 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br.
What is the InChIKey of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is ABGHEVXZRVAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31).
What are the key properties of 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 541.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-bromo-4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 24958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).