N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide

C33H27N7O2 — CID 176949831

About N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide

N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 176949831) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide
• PubChem CID: 176949831
• Molecular Formula: C33H27N7O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(/C=C/c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)c1
• InChI: InChI=1S/C33H27N7O2/c1-4-31(41)37-24-7-5-6-22(17-24)8-9-23-10-13-27-32(38-23)33(35-19-34-27)39-25-11-15-30(21(2)16-25)42-26-12-14-29-28(18-26)36-20-40(29)3/h4-20H,1H2,2-3H3,(H,37,41)(H,34,35,39)/b9-8+
• InChIKey: ZRPOEBVRBVHOPP-CMDGGOBGSA-N
• XLogP: 7.05
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide (CID 176949831) is N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(/C=C/c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)c1.

What is the InChIKey of N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide?

The InChIKey is ZRPOEBVRBVHOPP-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-4-31(41)37-24-7-5-6-22(17-24)8-9-23-10-13-27-32(38-23)33(35-19-34-27)39-25-11-15-30(21(2)16-25)42-26-12-14-29-28(18-26)36-20-40(29)3/h4-20H,1H2,2-3H3,(H,37,41)(H,34,35,39)/b9-8+.

What are the key properties of N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide?

N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 553.63 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 176949831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).