3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide

C29H30ClN5O2 — CID 58829593

IUPAC3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)c(Cl)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H30ClN5O2/c1-19-5-6-21(16-24(19)20-7-9-26-22(15-20)18-32-29(31)34-26)28(36)33-23-8-10-27(25(30)17-23)37-14-13-35-11-3-2-4-12-35/h5-10,15-18H,2-4,11-14H2,1H3,(H,33,36)(H2,31,32,34)
InChIKeyLKVGFGLCKRWVAI-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.96
Rot. Bonds7

About 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide (PubChem CID 58829593) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
PubChem CID58829593
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)c(Cl)c2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C29H30ClN5O2/c1-19-5-6-21(16-24(19)20-7-9-26-22(15-20)18-32-29(31)34-26)28(36)33-23-8-10-27(25(30)17-23)37-14-13-35-11-3-2-4-12-35/h5-10,15-18H,2-4,11-14H2,1H3,(H,33,36)(H2,31,32,34)
InChIKeyLKVGFGLCKRWVAI-UHFFFAOYSA-N
XLogP5.96
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide (CID 58829593) is 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(OCCN3CCCCC3)c(Cl)c2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide?
The InChIKey is LKVGFGLCKRWVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-19-5-6-21(16-24(19)20-7-9-26-22(15-20)18-32-29(31)34-26)28(36)33-23-8-10-27(25(30)17-23)37-14-13-35-11-3-2-4-12-35/h5-10,15-18H,2-4,11-14H2,1H3,(H,33,36)(H2,31,32,34).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide has a molecular weight of 516.05 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58829593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).