1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

C24H27ClN6O — CID 125008810

About 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (PubChem CID 125008810) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• PubChem CID: 125008810
• Molecular Formula: C24H27ClN6O
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.19
• IUPAC Name: 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• SMILES: Cc1cc(C)nc(NCCC(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)n1
• InChI: InChI=1S/C24H27ClN6O/c1-16-11-17(2)29-24(28-16)27-9-8-23(32)31-10-4-7-22(31)21-15-26-14-20(30-21)13-18-5-3-6-19(25)12-18/h3,5-6,11-12,14-15,22H,4,7-10,13H2,1-2H3,(H,27,28,29)/t22-/m1/s1
• InChIKey: UXVVFUABEMORRN-JOCHJYFZSA-N
• XLogP: 4.29
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The IUPAC name of 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (CID 125008810) is 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.

What is the SMILES notation for 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The canonical SMILES for 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is Cc1cc(C)nc(NCCC(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)n1.

What is the InChIKey of 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The InChIKey is UXVVFUABEMORRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-16-11-17(2)29-24(28-16)27-9-8-23(32)31-10-4-7-22(31)21-15-26-14-20(30-21)13-18-5-3-6-19(25)12-18/h3,5-6,11-12,14-15,22H,4,7-10,13H2,1-2H3,(H,27,28,29)/t22-/m1/s1.

What are the key properties of 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one has a molecular weight of 450.97 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is sourced from PubChem (CID 125008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).