(4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C28H34N4O2 — CID 160606281

About (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 160606281) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 160606281
• Molecular Formula: C28H34N4O2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.27
• IUPAC Name: (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CCc4ccccc4)n3)C2)cc1
• InChI: InChI=1S/C28H34N4O2/c1-21(19-22(2)33)24-9-11-25(12-10-24)34-26-15-18-32(20-26)27-13-16-29-28(30-27)31(3)17-14-23-7-5-4-6-8-23/h4-13,16,21,26H,14-15,17-20H2,1-3H3/t21-,26-/m1/s1
• InChIKey: REXIFDBGRVLDJJ-QFQXNSOFSA-N
• XLogP: 4.90
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 160606281) is (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CCc4ccccc4)n3)C2)cc1.

What is the InChIKey of (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The InChIKey is REXIFDBGRVLDJJ-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-21(19-22(2)33)24-9-11-25(12-10-24)34-26-15-18-32(20-26)27-13-16-29-28(30-27)31(3)17-14-23-7-5-4-6-8-23/h4-13,16,21,26H,14-15,17-20H2,1-3H3/t21-,26-/m1/s1.

What are the key properties of (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

(4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 458.61 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 160606281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).