1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

C32H29N7O2 — CID 177117373

About 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one

1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (PubChem CID 177117373) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 177117373
• Molecular Formula: C32H29N7O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.24
• IUPAC Name: 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2C=C(c3ccc4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c4n3)CC1CC2
• InChI: InChI=1S/C32H29N7O2/c1-4-30(40)39-22-6-7-23(39)15-20(14-22)25-9-10-26-31(37-25)32(34-17-33-26)36-21-5-12-29(19(2)13-21)41-24-8-11-28-27(16-24)35-18-38(28)3/h4-5,8-14,16-18,22-23H,1,6-7,15H2,2-3H3,(H,33,34,36)
• InChIKey: LYLJIERMZMOVKY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one (CID 177117373) is 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is C=CC(=O)N1C2C=C(c3ccc4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c4n3)CC1CC2.

What is the InChIKey of 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

The InChIKey is LYLJIERMZMOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-4-30(40)39-22-6-7-23(39)15-20(14-22)25-9-10-26-31(37-25)32(34-17-33-26)36-21-5-12-29(19(2)13-21)41-24-8-11-28-27(16-24)35-18-38(28)3/h4-5,8-14,16-18,22-23H,1,6-7,15H2,2-3H3,(H,33,34,36).

What are the key properties of 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one?

1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one has a molecular weight of 543.63 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 177117373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).