3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C33H39ClN6O2 — CID 67679142

IUPAC3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCN1CCN(c2ccc(-c3cccc(Oc4ccc(C(=O)NC5CC(C)(C)NC(C)(C)C5)cc4Cl)c3C#N)cn2)CC1
InChIInChI=1S/C33H39ClN6O2/c1-32(2)18-24(19-33(3,4)38-32)37-31(41)22-9-11-29(27(34)17-22)42-28-8-6-7-25(26(28)20-35)23-10-12-30(36-21-23)40-15-13-39(5)14-16-40/h6-12,17,21,24,38H,13-16,18-19H2,1-5H3,(H,37,41)
InChIKeyOVWSFJCMLBOQFV-UHFFFAOYSA-N
MW587.17 g/mol
LogP5.86
Rot. Bonds6

About 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 67679142) has the molecular formula C33H39ClN6O2 and a molecular weight of 587.17 g/mol. Its IUPAC name is 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID67679142
Molecular FormulaC33H39ClN6O2
Molecular Weight587.17 g/mol
Exact Mass586.28
IUPAC Name3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCN1CCN(c2ccc(-c3cccc(Oc4ccc(C(=O)NC5CC(C)(C)NC(C)(C)C5)cc4Cl)c3C#N)cn2)CC1
InChIInChI=1S/C33H39ClN6O2/c1-32(2)18-24(19-33(3,4)38-32)37-31(41)22-9-11-29(27(34)17-22)42-28-8-6-7-25(26(28)20-35)23-10-12-30(36-21-23)40-15-13-39(5)14-16-40/h6-12,17,21,24,38H,13-16,18-19H2,1-5H3,(H,37,41)
InChIKeyOVWSFJCMLBOQFV-UHFFFAOYSA-N
XLogP5.86
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.17
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 67679142) is 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CN1CCN(c2ccc(-c3cccc(Oc4ccc(C(=O)NC5CC(C)(C)NC(C)(C)C5)cc4Cl)c3C#N)cn2)CC1.
What is the InChIKey of 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is OVWSFJCMLBOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O2/c1-32(2)18-24(19-33(3,4)38-32)37-31(41)22-9-11-29(27(34)17-22)42-28-8-6-7-25(26(28)20-35)23-10-12-30(36-21-23)40-15-13-39(5)14-16-40/h6-12,17,21,24,38H,13-16,18-19H2,1-5H3,(H,37,41).
What are the key properties of 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 587.17 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-cyano-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).