3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H26F3N7O2 — CID 66900408

IUPAC3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-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(-c2cnn(C)c2)nc1
InChIInChI=1S/C33H26F3N7O2/c1-18-7-8-19(31(44)41-24-6-4-5-23(13-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)20-9-10-27(38-14-20)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42)
InChIKeyOGCDYYIUKNELSU-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.93
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66900408) has the molecular formula C33H26F3N7O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66900408
Molecular FormulaC33H26F3N7O2
Molecular Weight609.61 g/mol
Exact Mass609.21
IUPAC Name3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-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(-c2cnn(C)c2)nc1
InChIInChI=1S/C33H26F3N7O2/c1-18-7-8-19(31(44)41-24-6-4-5-23(13-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)20-9-10-27(38-14-20)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42)
InChIKeyOGCDYYIUKNELSU-UHFFFAOYSA-N
XLogP6.93
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.93
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-[6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66900408) is 3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-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(-c2cnn(C)c2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OGCDYYIUKNELSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-18-7-8-19(31(44)41-24-6-4-5-23(13-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)20-9-10-27(38-14-20)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42).
What are the key properties of 3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 609.61 g/mol, XLogP of 6.93, 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-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66900408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).