N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide

C30H30F3N5O3 — CID 58829264

IUPACN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)ccc2n1
InChIInChI=1S/C30H30F3N5O3/c1-19-3-6-23(17-24(19)20-4-7-26-21(15-20)18-35-29(34-2)37-26)36-28(39)25-16-22(30(31,32)33)5-8-27(25)41-14-11-38-9-12-40-13-10-38/h3-8,15-18H,9-14H2,1-2H3,(H,36,39)(H,34,35,37)
InChIKeyVQKFOXYNSOFWBU-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.63
Rot. Bonds8

About N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide (PubChem CID 58829264) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
PubChem CID58829264
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC NameN-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)ccc2n1
InChIInChI=1S/C30H30F3N5O3/c1-19-3-6-23(17-24(19)20-4-7-26-21(15-20)18-35-29(34-2)37-26)36-28(39)25-16-22(30(31,32)33)5-8-27(25)41-14-11-38-9-12-40-13-10-38/h3-8,15-18H,9-14H2,1-2H3,(H,36,39)(H,34,35,37)
InChIKeyVQKFOXYNSOFWBU-UHFFFAOYSA-N
XLogP5.63
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide (CID 58829264) is N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)ccc2n1.
What is the InChIKey of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is VQKFOXYNSOFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-19-3-6-23(17-24(19)20-4-7-26-21(15-20)18-35-29(34-2)37-26)36-28(39)25-16-22(30(31,32)33)5-8-27(25)41-14-11-38-9-12-40-13-10-38/h3-8,15-18H,9-14H2,1-2H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 565.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).