1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C31H32N8O3 — CID 176509783

About 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 176509783) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 176509783
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4OC)c3n2)C[C@H]1C
• InChI: InChI=1S/C31H32N8O3/c1-6-29(40)39-12-11-38(16-20(39)3)28-10-8-22-30(36-28)31(33-17-32-22)35-24-13-19(2)26(15-27(24)41-5)42-21-7-9-25-23(14-21)34-18-37(25)4/h6-10,13-15,17-18,20H,1,11-12,16H2,2-5H3,(H,32,33,35)/t20-/m1/s1
• InChIKey: MEAIFAQHFZBOPB-HXUWFJFHSA-N
• XLogP: 4.99
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 176509783) is 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4OC)c3n2)C[C@H]1C.

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

The InChIKey is MEAIFAQHFZBOPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-6-29(40)39-12-11-38(16-20(39)3)28-10-8-22-30(36-28)31(33-17-32-22)35-24-13-19(2)26(15-27(24)41-5)42-21-7-9-25-23(14-21)34-18-37(25)4/h6-10,13-15,17-18,20H,1,11-12,16H2,2-5H3,(H,32,33,35)/t20-/m1/s1.

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

1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 564.65 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-[2-methoxy-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176509783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).