4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

C35H39F3N6O3 — CID 58829822

IUPAC4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIInChI=1S/C35H39F3N6O3/c1-23-3-4-25(20-29(23)24-5-7-30-26(19-24)22-39-34(42-30)40-28-9-11-43(2)12-10-28)33(45)41-31-21-27(35(36,37)38)6-8-32(31)47-18-15-44-13-16-46-17-14-44/h3-8,19-22,28H,9-18H2,1-2H3,(H,41,45)(H,39,40,42)
InChIKeyHEOIMFZQJKOFQB-UHFFFAOYSA-N
MW648.73 g/mol
LogP6.09
Rot. Bonds9

About 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829822) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58829822
Molecular FormulaC35H39F3N6O3
Molecular Weight648.73 g/mol
Exact Mass648.30
IUPAC Name4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1
InChIInChI=1S/C35H39F3N6O3/c1-23-3-4-25(20-29(23)24-5-7-30-26(19-24)22-39-34(42-30)40-28-9-11-43(2)12-10-28)33(45)41-31-21-27(35(36,37)38)6-8-32(31)47-18-15-44-13-16-46-17-14-44/h3-8,19-22,28H,9-18H2,1-2H3,(H,41,45)(H,39,40,42)
InChIKeyHEOIMFZQJKOFQB-UHFFFAOYSA-N
XLogP6.09
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58829822) is 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-c1ccc2nc(NC3CCN(C)CC3)ncc2c1.
What is the InChIKey of 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HEOIMFZQJKOFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-23-3-4-25(20-29(23)24-5-7-30-26(19-24)22-39-34(42-30)40-28-9-11-43(2)12-10-28)33(45)41-31-21-27(35(36,37)38)6-8-32(31)47-18-15-44-13-16-46-17-14-44/h3-8,19-22,28H,9-18H2,1-2H3,(H,41,45)(H,39,40,42).
What are the key properties of 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 648.73 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).