[4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C30H30F3N7O2 — CID 58886309

About [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58886309) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 58886309
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: Cc1cc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)nc(-c2ccc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C30H30F3N7O2/c1-17-10-24(39-28(38-17)25-9-8-23(13-35-25)30(31,32)33)16-42-26-11-22(12-36-27(26)34)20-4-6-21(7-5-20)29(41)40-14-18(2)37-19(3)15-40/h4-13,18-19,37H,14-16H2,1-3H3,(H2,34,36)
• InChIKey: HKEWEKPNUIFHDT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 119.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58886309) is [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is Cc1cc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)nc(-c2ccc(C(F)(F)F)cn2)n1.

What is the InChIKey of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is HKEWEKPNUIFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-17-10-24(39-28(38-17)25-9-8-23(13-35-25)30(31,32)33)16-42-26-11-22(12-36-27(26)34)20-4-6-21(7-5-20)29(41)40-14-18(2)37-19(3)15-40/h4-13,18-19,37H,14-16H2,1-3H3,(H2,34,36).

What are the key properties of [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 577.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).