3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide

C31H30F3N5O5 — CID 167817033

IUPAC3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C31H30F3N5O5/c1-18-5-6-19(13-25(18)44-29-22-15-26(42-3)27(43-4)16-24(22)35-17-36-29)28(40)37-20-7-8-21(23(14-20)31(32,33)34)30(41)39-11-9-38(2)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,37,40)
InChIKeyLTBIBADJBRDWRJ-UHFFFAOYSA-N
MW609.61 g/mol
LogP5.41
Rot. Bonds7

About 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide

3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 167817033) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID167817033
Molecular FormulaC31H30F3N5O5
Molecular Weight609.61 g/mol
Exact Mass609.22
IUPAC Name3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C31H30F3N5O5/c1-18-5-6-19(13-25(18)44-29-22-15-26(42-3)27(43-4)16-24(22)35-17-36-29)28(40)37-20-7-8-21(23(14-20)31(32,33)34)30(41)39-11-9-38(2)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,37,40)
InChIKeyLTBIBADJBRDWRJ-UHFFFAOYSA-N
XLogP5.41
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
CID 146018965
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
3-[7-[2-(4-ethylpiperazin-1-yl)ethylamino]-6-methoxyquinazolin-4-yl]oxy-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 169304229
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide
CID 169304271
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-g]quinazolin-8-yl]oxybenzamide
CID 169304253
3-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 16579252
3-(7-chloro-6-methoxyquinazolin-4-yl)oxy-4-methylbenzoic acid
CID 169304234
2-fluoro-5-[6-methoxy-7-(methylamino)quinazolin-4-yl]oxy-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 169304260
3-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556009
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556325

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide (CID 167817033) is 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide is COc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.
What is the InChIKey of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LTBIBADJBRDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c1-18-5-6-19(13-25(18)44-29-22-15-26(42-3)27(43-4)16-24(22)35-17-36-29)28(40)37-20-7-8-21(23(14-20)31(32,33)34)30(41)39-11-9-38(2)10-12-39/h5-8,13-17H,9-12H2,1-4H3,(H,37,40).
What are the key properties of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide?
3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 609.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167817033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).