1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

C24H32FN5O2 — CID 89300122

About 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 89300122) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 89300122
• Molecular Formula: C24H32FN5O2
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.25
• IUPAC Name: 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(F)c(N)c3)c(C)c2N)C[C@H]1C
• InChI: InChI=1S/C24H32FN5O2/c1-14-13-29(9-10-30(14)20(31)8-11-32-3)24-22(27)15(2)21(23(28-24)16-4-5-16)17-6-7-18(25)19(26)12-17/h6-7,12,14,16H,4-5,8-11,13,26-27H2,1-3H3/t14-/m1/s1
• InChIKey: ROKXXRGJPHGVGF-CQSZACIVSA-N
• XLogP: 3.31
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The IUPAC name of 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (CID 89300122) is 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

What is the SMILES notation for 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The canonical SMILES for 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(F)c(N)c3)c(C)c2N)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

The InChIKey is ROKXXRGJPHGVGF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-14-13-29(9-10-30(14)20(31)8-11-32-3)24-22(27)15(2)21(23(28-24)16-4-5-16)17-6-7-18(25)19(26)12-17/h6-7,12,14,16H,4-5,8-11,13,26-27H2,1-3H3/t14-/m1/s1.

What are the key properties of 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?

1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 441.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-amino-5-(3-amino-4-fluorophenyl)-6-cyclopropyl-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 89300122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).