3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H23F3N6O3 — CID 66898109

IUPAC3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ncc(-c2c(OC)c(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc3cnc(N)nc23)cn1
InChIInChI=1S/C29H23F3N6O3/c1-15-7-8-16(26(39)37-20-6-4-5-19(11-20)29(30,31)32)9-21(15)22-10-17-12-34-27(33)38-24(17)23(25(22)40-2)18-13-35-28(41-3)36-14-18/h4-14H,1-3H3,(H,37,39)(H2,33,34,38)
InChIKeyUSHGLWSGMWFZNX-UHFFFAOYSA-N
MW560.54 g/mol
LogP5.93
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898109) has the molecular formula C29H23F3N6O3 and a molecular weight of 560.54 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898109
Molecular FormulaC29H23F3N6O3
Molecular Weight560.54 g/mol
Exact Mass560.18
IUPAC Name3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ncc(-c2c(OC)c(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc3cnc(N)nc23)cn1
InChIInChI=1S/C29H23F3N6O3/c1-15-7-8-16(26(39)37-20-6-4-5-19(11-20)29(30,31)32)9-21(15)22-10-17-12-34-27(33)38-24(17)23(25(22)40-2)18-13-35-28(41-3)36-14-18/h4-14H,1-3H3,(H,37,39)(H2,33,34,38)
InChIKeyUSHGLWSGMWFZNX-UHFFFAOYSA-N
XLogP5.93
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 55.93
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-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898109) is 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ncc(-c2c(OC)c(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc3cnc(N)nc23)cn1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is USHGLWSGMWFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O3/c1-15-7-8-16(26(39)37-20-6-4-5-19(11-20)29(30,31)32)9-21(15)22-10-17-12-34-27(33)38-24(17)23(25(22)40-2)18-13-35-28(41-3)36-14-18/h4-14H,1-3H3,(H,37,39)(H2,33,34,38).
What are the key properties of 3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 560.54 g/mol, XLogP of 5.93, 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-(2-methoxypyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).