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

C33H29F3N6O3 — CID 66898622

IUPAC3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-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(N2CCOCC2)nc1
InChIInChI=1S/C33H29F3N6O3/c1-19-6-7-20(31(43)40-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44-2)21-8-9-27(38-17-21)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,40,43)(H2,37,39,41)
InChIKeyHZHXENVLGJLJTI-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.37
Rot. Bonds6

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

3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898622) has the molecular formula C33H29F3N6O3 and a molecular weight of 614.63 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898622
Molecular FormulaC33H29F3N6O3
Molecular Weight614.63 g/mol
Exact Mass614.23
IUPAC Name3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-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(N2CCOCC2)nc1
InChIInChI=1S/C33H29F3N6O3/c1-19-6-7-20(31(43)40-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44-2)21-8-9-27(38-17-21)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,40,43)(H2,37,39,41)
InChIKeyHZHXENVLGJLJTI-UHFFFAOYSA-N
XLogP6.37
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898622) is 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-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(N2CCOCC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HZHXENVLGJLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3/c1-19-6-7-20(31(43)40-24-5-3-4-23(16-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44-2)21-8-9-27(38-17-21)42-10-12-45-13-11-42/h3-9,14-18H,10-13H2,1-2H3,(H,40,43)(H2,37,39,41).
What are the key properties of 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 614.63 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(6-morpholin-4-yl-3-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).