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

C24H34N4O2 — CID 158709776

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

(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158709776) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• PubChem CID: 158709776
• Molecular Formula: C24H34N4O2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.27
• IUPAC Name: (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
• SMILES: CCN(c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)CC(C)=O)cc3)C2)n1)C(C)C
• InChI: InChI=1S/C24H34N4O2/c1-6-28(17(2)3)24-25-13-11-23(26-24)27-14-12-22(16-27)30-21-9-7-20(8-10-21)18(4)15-19(5)29/h7-11,13,17-18,22H,6,12,14-16H2,1-5H3/t18-,22-/m1/s1
• InChIKey: IIONOJCLJFMPNJ-XMSQKQJNSA-N
• XLogP: 4.45
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	4.45
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-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 158709776) is (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

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

The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CCN(c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)CC(C)=O)cc3)C2)n1)C(C)C.

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

The InChIKey is IIONOJCLJFMPNJ-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-6-28(17(2)3)24-25-13-11-23(26-24)27-14-12-22(16-27)30-21-9-7-20(8-10-21)18(4)15-19(5)29/h7-11,13,17-18,22H,6,12,14-16H2,1-5H3/t18-,22-/m1/s1.

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

(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 410.56 g/mol, XLogP of 4.45, 9 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-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158709776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).