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

C32H28F3N7O3 — CID 66897878

IUPAC3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C32H28F3N7O3/c1-18-6-7-19(29(43)40-23-5-3-4-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-8-10-45-11-9-42/h3-7,12-17H,8-11H2,1-2H3,(H,40,43)(H2,36,37,41)
InChIKeyBTVQBEIKLUIALM-UHFFFAOYSA-N
MW615.62 g/mol
LogP5.76
Rot. Bonds6

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

3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66897878) has the molecular formula C32H28F3N7O3 and a molecular weight of 615.62 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66897878
Molecular FormulaC32H28F3N7O3
Molecular Weight615.62 g/mol
Exact Mass615.22
IUPAC Name3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C32H28F3N7O3/c1-18-6-7-19(29(43)40-23-5-3-4-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-8-10-45-11-9-42/h3-7,12-17H,8-11H2,1-2H3,(H,40,43)(H2,36,37,41)
InChIKeyBTVQBEIKLUIALM-UHFFFAOYSA-N
XLogP5.76
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66897878) is 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-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-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)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-c1cnc(N2CCOCC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BTVQBEIKLUIALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O3/c1-18-6-7-19(29(43)40-23-5-3-4-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-8-10-45-11-9-42/h3-7,12-17H,8-11H2,1-2H3,(H,40,43)(H2,36,37,41).
What are the key properties of 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 615.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(2-morpholin-4-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66897878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).