3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H20F4N6O2 — CID 66898500

IUPAC3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1
InChIInChI=1S/C28H20F4N6O2/c1-14-3-4-15(26(39)37-22-11-18(7-8-34-22)28(30,31)32)9-19(14)20-10-17-13-36-27(33)38-24(17)23(25(20)40-2)16-5-6-21(29)35-12-16/h3-13H,1-2H3,(H2,33,36,38)(H,34,37,39)
InChIKeyASBSUKYEDHWOIT-UHFFFAOYSA-N
MW548.50 g/mol
LogP6.06
Rot. Bonds5

About 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 66898500) has the molecular formula C28H20F4N6O2 and a molecular weight of 548.50 g/mol. Its IUPAC name is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID66898500
Molecular FormulaC28H20F4N6O2
Molecular Weight548.50 g/mol
Exact Mass548.16
IUPAC Name3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1
InChIInChI=1S/C28H20F4N6O2/c1-14-3-4-15(26(39)37-22-11-18(7-8-34-22)28(30,31)32)9-19(14)20-10-17-13-36-27(33)38-24(17)23(25(20)40-2)16-5-6-21(29)35-12-16/h3-13H,1-2H3,(H2,33,36,38)(H,34,37,39)
InChIKeyASBSUKYEDHWOIT-UHFFFAOYSA-N
XLogP6.06
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 66898500) is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1.
What is the InChIKey of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ASBSUKYEDHWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N6O2/c1-14-3-4-15(26(39)37-22-11-18(7-8-34-22)28(30,31)32)9-19(14)20-10-17-13-36-27(33)38-24(17)23(25(20)40-2)16-5-6-21(29)35-12-16/h3-13H,1-2H3,(H2,33,36,38)(H,34,37,39).
What are the key properties of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 548.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 66898500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).