N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide

C30H29F2N5O3 — CID 58830032

IUPACN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc3c2OC(F)(F)O3)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C30H29F2N5O3/c1-19-8-9-21(28(38)35-25-6-5-7-26-27(25)40-30(31,32)39-26)17-23(19)20-10-11-24-22(16-20)18-34-29(36-24)33-12-15-37-13-3-2-4-14-37/h5-11,16-18H,2-4,12-15H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyAYJJNVVKFGHIHB-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.08
Rot. Bonds7

About N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide (PubChem CID 58830032) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
PubChem CID58830032
Molecular FormulaC30H29F2N5O3
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc3c2OC(F)(F)O3)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C30H29F2N5O3/c1-19-8-9-21(28(38)35-25-6-5-7-26-27(25)40-30(31,32)39-26)17-23(19)20-10-11-24-22(16-20)18-34-29(36-24)33-12-15-37-13-3-2-4-14-37/h5-11,16-18H,2-4,12-15H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyAYJJNVVKFGHIHB-UHFFFAOYSA-N
XLogP6.08
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide (CID 58830032) is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cccc3c2OC(F)(F)O3)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The InChIKey is AYJJNVVKFGHIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-19-8-9-21(28(38)35-25-6-5-7-26-27(25)40-30(31,32)39-26)17-23(19)20-10-11-24-22(16-20)18-34-29(36-24)33-12-15-37-13-3-2-4-14-37/h5-11,16-18H,2-4,12-15H2,1H3,(H,35,38)(H,33,34,36).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide has a molecular weight of 545.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58830032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).