3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

C22H24N6O2 — CID 127252127

About 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 127252127) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 127252127
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1ccc(CCC(=O)N2CCC(c3ccnc(Nc4ncccn4)n3)C2)cc1
• InChI: InChI=1S/C22H24N6O2/c1-30-18-6-3-16(4-7-18)5-8-20(29)28-14-10-17(15-28)19-9-13-25-22(26-19)27-21-23-11-2-12-24-21/h2-4,6-7,9,11-13,17H,5,8,10,14-15H2,1H3,(H,23,24,25,26,27)
• InChIKey: PVDDHKWNSSWYOG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (CID 127252127) is 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(c3ccnc(Nc4ncccn4)n3)C2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is PVDDHKWNSSWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-30-18-6-3-16(4-7-18)5-8-20(29)28-14-10-17(15-28)19-9-13-25-22(26-19)27-21-23-11-2-12-24-21/h2-4,6-7,9,11-13,17H,5,8,10,14-15H2,1H3,(H,23,24,25,26,27).

What are the key properties of 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 404.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 127252127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).