3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C35H34F3N7O3 — CID 66898836

IUPAC3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(NCCN2CCOCC2)nc1
InChIInChI=1S/C35H34F3N7O3/c1-21-6-7-22(33(46)43-26-5-3-4-25(18-26)35(36,37)38)16-27(21)28-17-24-20-42-34(39)44-31(24)30(32(28)47-2)23-8-9-29(41-19-23)40-10-11-45-12-14-48-15-13-45/h3-9,16-20H,10-15H2,1-2H3,(H,40,41)(H,43,46)(H2,39,42,44)
InChIKeyXGZLVILFGVIIFN-UHFFFAOYSA-N
MW657.70 g/mol
LogP6.27
Rot. Bonds9

About 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898836) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898836
Molecular FormulaC35H34F3N7O3
Molecular Weight657.70 g/mol
Exact Mass657.27
IUPAC Name3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(NCCN2CCOCC2)nc1
InChIInChI=1S/C35H34F3N7O3/c1-21-6-7-22(33(46)43-26-5-3-4-25(18-26)35(36,37)38)16-27(21)28-17-24-20-42-34(39)44-31(24)30(32(28)47-2)23-8-9-29(41-19-23)40-10-11-45-12-14-48-15-13-45/h3-9,16-20H,10-15H2,1-2H3,(H,40,41)(H,43,46)(H2,39,42,44)
InChIKeyXGZLVILFGVIIFN-UHFFFAOYSA-N
XLogP6.27
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898836) is 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(NCCN2CCOCC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XGZLVILFGVIIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3/c1-21-6-7-22(33(46)43-26-5-3-4-25(18-26)35(36,37)38)16-27(21)28-17-24-20-42-34(39)44-31(24)30(32(28)47-2)23-8-9-29(41-19-23)40-10-11-45-12-14-48-15-13-45/h3-9,16-20H,10-15H2,1-2H3,(H,40,41)(H,43,46)(H2,39,42,44).
What are the key properties of 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 657.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).