3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

C31H35ClN6O3 — CID 67679497

IUPAC3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4cnc(N5CCNCC5)nc4)c3C#N)c(Cl)c2)CC(C)(C)O1
InChIInChI=1S/C31H35ClN6O3/c1-30(2)15-22(16-31(3,4)41-30)37-28(39)20-8-9-27(25(32)14-20)40-26-7-5-6-23(24(26)17-33)21-18-35-29(36-19-21)38-12-10-34-11-13-38/h5-9,14,18-19,22,34H,10-13,15-16H2,1-4H3,(H,37,39)
InChIKeyYCMNLGCOGYHBHS-UHFFFAOYSA-N
MW575.11 g/mol
LogP5.34
Rot. Bonds6

About 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (PubChem CID 67679497) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
PubChem CID67679497
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC Name3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4cnc(N5CCNCC5)nc4)c3C#N)c(Cl)c2)CC(C)(C)O1
InChIInChI=1S/C31H35ClN6O3/c1-30(2)15-22(16-31(3,4)41-30)37-28(39)20-8-9-27(25(32)14-20)40-26-7-5-6-23(24(26)17-33)21-18-35-29(36-19-21)38-12-10-34-11-13-38/h5-9,14,18-19,22,34H,10-13,15-16H2,1-4H3,(H,37,39)
InChIKeyYCMNLGCOGYHBHS-UHFFFAOYSA-N
XLogP5.34
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 123918769
3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679488
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123404581
4-(3-bromo-2-cyanophenoxy)-3-chloro-N-piperidin-4-ylbenzamide
CID 67679393
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
5-chloro-6-[2-cyano-3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridine-3-carboxamide
CID 123958726
4-[3-(2-amino-2-oxoethyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679263
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
3-chloro-4-[(4-cyano-5-pyridin-4-yl-3-pyridinyl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679152
4-[2-cyano-3-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679530
3-bromo-4-(2-cyano-3-pyridin-3-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679605

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The IUPAC name of 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (CID 67679497) is 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4cnc(N5CCNCC5)nc4)c3C#N)c(Cl)c2)CC(C)(C)O1.
What is the InChIKey of 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The InChIKey is YCMNLGCOGYHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-30(2)15-22(16-31(3,4)41-30)37-28(39)20-8-9-27(25(32)14-20)40-26-7-5-6-23(24(26)17-33)21-18-35-29(36-19-21)38-12-10-34-11-13-38/h5-9,14,18-19,22,34H,10-13,15-16H2,1-4H3,(H,37,39).
What are the key properties of 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide has a molecular weight of 575.11 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is sourced from PubChem (CID 67679497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).