1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one

C20H26FN5O — CID 129343373

About 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one

1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (PubChem CID 129343373) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
• PubChem CID: 129343373
• Molecular Formula: C20H26FN5O
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.21
• IUPAC Name: 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
• SMILES: CN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)C(C)(C)c2ccc(F)cc2)C1
• InChI: InChI=1S/C20H26FN5O/c1-20(2,14-4-6-15(21)7-5-14)19(27)26-11-9-16(12-26)25(3)13-18-23-10-8-17(22)24-18/h4-8,10,16H,9,11-13H2,1-3H3,(H2,22,23,24)/t16-/m0/s1
• InChIKey: WOUQQZDEQDMPGY-INIZCTEOSA-N
• XLogP: 2.21
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one (CID 129343373) is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one is CN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)C(C)(C)c2ccc(F)cc2)C1.

What is the InChIKey of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?

The InChIKey is WOUQQZDEQDMPGY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-20(2,14-4-6-15(21)7-5-14)19(27)26-11-9-16(12-26)25(3)13-18-23-10-8-17(22)24-18/h4-8,10,16H,9,11-13H2,1-3H3,(H2,22,23,24)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one?

1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 371.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 129343373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).