[4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone

C37H42N6O3 — CID 58886211

About [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone

[4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 58886211) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
• PubChem CID: 58886211
• Molecular Formula: C37H42N6O3
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.33
• IUPAC Name: [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(C(=O)N5CCN(Cc6ccccc6)CC5)cc4)c3)cc2)CC(C)N1
• InChI: InChI=1S/C37H42N6O3/c1-26-22-43(23-27(2)40-26)37(45)32-14-12-30(13-15-32)33-20-34(35(38)39-21-33)46-25-29-8-10-31(11-9-29)36(44)42-18-16-41(17-19-42)24-28-6-4-3-5-7-28/h3-15,20-21,26-27,40H,16-19,22-25H2,1-2H3,(H2,38,39)
• InChIKey: DTGVBNZKSQCPNP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone (CID 58886211) is [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(C(=O)N5CCN(Cc6ccccc6)CC5)cc4)c3)cc2)CC(C)N1.

What is the InChIKey of [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?

The InChIKey is DTGVBNZKSQCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-26-22-43(23-27(2)40-26)37(45)32-14-12-30(13-15-32)33-20-34(35(38)39-21-33)46-25-29-8-10-31(11-9-29)36(44)42-18-16-41(17-19-42)24-28-6-4-3-5-7-28/h3-15,20-21,26-27,40H,16-19,22-25H2,1-2H3,(H2,38,39).

What are the key properties of [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?

[4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 618.78 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).