2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

C27H34N6O3 — CID 122192149

About 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 122192149) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
• PubChem CID: 122192149
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1cn(-c2ccnc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1
• InChI: InChI=1S/C27H34N6O3/c1-18-10-22(11-19(2)26(18)36-17-25(35)32-8-4-5-9-32)29-27-28-7-6-24(30-27)33-12-20(3)21(14-33)13-31-15-23(34)16-31/h6-7,10-12,14,23,34H,4-5,8-9,13,15-17H2,1-3H3,(H,28,29,30)
• InChIKey: VJYCBOJERLUZIA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (CID 122192149) is 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cn(-c2ccnc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1.

What is the InChIKey of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?

The InChIKey is VJYCBOJERLUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-18-10-22(11-19(2)26(18)36-17-25(35)32-8-4-5-9-32)29-27-28-7-6-24(30-27)33-12-20(3)21(14-33)13-31-15-23(34)16-31/h6-7,10-12,14,23,34H,4-5,8-9,13,15-17H2,1-3H3,(H,28,29,30).

What are the key properties of 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?

2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 490.61 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 122192149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).