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

C30H35FN4O2 — CID 71136826

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

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 71136826) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 71136826
• Molecular Formula: C30H35FN4O2
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.27
• IUPAC Name: 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(-c4ccccc4)c(F)c3)c(C)c2N)C[C@H]1C
• InChI: InChI=1S/C30H35FN4O2/c1-19-18-34(14-15-35(19)26(36)13-16-37-3)30-28(32)20(2)27(29(33-30)22-9-10-22)23-11-12-24(25(31)17-23)21-7-5-4-6-8-21/h4-8,11-12,17,19,22H,9-10,13-16,18,32H2,1-3H3/t19-/m1/s1
• InChIKey: CPBDZZCZIQUBBM-LJQANCHMSA-N
• XLogP: 5.40
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (CID 71136826) is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

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

The canonical SMILES for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(c2nc(C3CC3)c(-c3ccc(-c4ccccc4)c(F)c3)c(C)c2N)C[C@H]1C.

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

The InChIKey is CPBDZZCZIQUBBM-LJQANCHMSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-19-18-34(14-15-35(19)26(36)13-16-37-3)30-28(32)20(2)27(29(33-30)22-9-10-22)23-11-12-24(25(31)17-23)21-7-5-4-6-8-21/h4-8,11-12,17,19,22H,9-10,13-16,18,32H2,1-3H3/t19-/m1/s1.

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

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 502.63 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-(3-fluoro-4-phenylphenyl)-4-methyl-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 71136826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).