(E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C52H41N17O4 — CID 138502886

About (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

(E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 138502886) has the molecular formula C52H41N17O4 and a molecular weight of 968.01 g/mol. Its IUPAC name is (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 138502886
• Molecular Formula: C52H41N17O4
• Molecular Weight: 968.01 g/mol
• Exact Mass: 967.35
• IUPAC Name: (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(Nc2ncnc3ccc(C4=CCCN(C(=O)/C=C/c5nnc6cc(Oc7ccc(Nc8ncnc9ccc(-c%10c(N)noc%10C)cc89)cc7C)ncn56)C4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C52H41N17O4/c1-29-17-35(8-12-41(29)71-46-21-44-63-60-28-68(44)26-58-46)61-51-37-19-32(6-10-39(37)54-24-56-51)34-5-4-16-67(23-34)48(70)15-14-43-64-65-45-22-47(59-27-69(43)45)72-42-13-9-36(18-30(42)2)62-52-38-20-33(7-11-40(38)55-25-57-52)49-31(3)73-66-50(49)53/h5-15,17-22,24-28H,4,16,23H2,1-3H3,(H2,53,66)(H,54,56,61)(H,55,57,62)/b15-14+
• InChIKey: SYJWPVWVGXXZFO-CCEZHUSRSA-N
• XLogP: 9.01
• TPSA: 252.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.01
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 138502886) is (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is Cc1cc(Nc2ncnc3ccc(C4=CCCN(C(=O)/C=C/c5nnc6cc(Oc7ccc(Nc8ncnc9ccc(-c%10c(N)noc%10C)cc89)cc7C)ncn56)C4)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The InChIKey is SYJWPVWVGXXZFO-CCEZHUSRSA-N. The full InChI is InChI=1S/C52H41N17O4/c1-29-17-35(8-12-41(29)71-46-21-44-63-60-28-68(44)26-58-46)61-51-37-19-32(6-10-39(37)54-24-56-51)34-5-4-16-67(23-34)48(70)15-14-43-64-65-45-22-47(59-27-69(43)45)72-42-13-9-36(18-30(42)2)62-52-38-20-33(7-11-40(38)55-25-57-52)49-31(3)73-66-50(49)53/h5-15,17-22,24-28H,4,16,23H2,1-3H3,(H2,53,66)(H,54,56,61)(H,55,57,62)/b15-14+.

What are the key properties of (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

(E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 968.01 g/mol, XLogP of 9.01, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[7-[4-[[6-(3-amino-5-methyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]-2-methylphenoxy]-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138502886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).