1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C26H29N7O3 — CID 122349507

About 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122349507) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122349507
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1cccc(N2CC(C(=O)N3CCN(c4cc(Nc5cc(C)ccn5)ncn4)CC3)CC2=O)c1
• InChI: InChI=1S/C26H29N7O3/c1-18-6-7-27-22(12-18)30-23-15-24(29-17-28-23)31-8-10-32(11-9-31)26(35)19-13-25(34)33(16-19)20-4-3-5-21(14-20)36-2/h3-7,12,14-15,17,19H,8-11,13,16H2,1-2H3,(H,27,28,29,30)
• InChIKey: QOIINBZBIVGHLE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122349507) is 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCN(c4cc(Nc5cc(C)ccn5)ncn4)CC3)CC2=O)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is QOIINBZBIVGHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-18-6-7-27-22(12-18)30-23-15-24(29-17-28-23)31-8-10-32(11-9-31)26(35)19-13-25(34)33(16-19)20-4-3-5-21(14-20)36-2/h3-7,12,14-15,17,19H,8-11,13,16H2,1-2H3,(H,27,28,29,30).

What are the key properties of 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 487.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122349507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).