N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide

C28H34FN9O3 — CID 167841828

About N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide

N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide (PubChem CID 167841828) has the molecular formula C28H34FN9O3 and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide.

Molecular Properties

• Compound Name: N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide
• PubChem CID: 167841828
• Molecular Formula: C28H34FN9O3
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide
• SMILES: CO[C@@H]1C[C@H](CNC(=O)C(=O)NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)N(c2cc(N)ncn2)C1
• InChI: InChI=1S/C28H34FN9O3/c1-41-23-13-22(38(17-23)26-14-24(30)34-18-35-26)16-33-28(40)27(39)32-15-19-6-7-31-25(12-19)37-10-8-36(9-11-37)21-4-2-20(29)3-5-21/h2-7,12,14,18,22-23H,8-11,13,15-17H2,1H3,(H,32,39)(H,33,40)(H2,30,34,35)/t22-,23-/m1/s1
• InChIKey: YRDNMGYQTXNHFL-DHIUTWEWSA-N
• XLogP: 0.95
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide?

The IUPAC name of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide (CID 167841828) is N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide.

What is the SMILES notation for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide?

The canonical SMILES for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide is CO[C@@H]1C[C@H](CNC(=O)C(=O)NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)N(c2cc(N)ncn2)C1.

What is the InChIKey of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide?

The InChIKey is YRDNMGYQTXNHFL-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34FN9O3/c1-41-23-13-22(38(17-23)26-14-24(30)34-18-35-26)16-33-28(40)27(39)32-15-19-6-7-31-25(12-19)37-10-8-36(9-11-37)21-4-2-20(29)3-5-21/h2-7,12,14,18,22-23H,8-11,13,15-17H2,1H3,(H,32,39)(H,33,40)(H2,30,34,35)/t22-,23-/m1/s1.

What are the key properties of N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide?

N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide has a molecular weight of 563.64 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4R)-1-(6-aminopyrimidin-4-yl)-4-methoxypyrrolidin-2-yl]methyl]-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]oxamide is sourced from PubChem (CID 167841828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).