2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone

C28H36N6O5 — CID 122192154

About 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 122192154) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
• PubChem CID: 122192154
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone
• SMILES: COc1cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1
• InChI: InChI=1S/C28H36N6O5/c1-19-14-34(16-20(19)15-32-11-7-22(35)17-32)25-6-8-29-28(31-25)30-21-12-23(37-2)27(24(13-21)38-3)39-18-26(36)33-9-4-5-10-33/h6,8,12-14,16,22,35H,4-5,7,9-11,15,17-18H2,1-3H3,(H,29,30,31)/t22-/m1/s1
• InChIKey: SBQKRDRZXFGGRH-JOCHJYFZSA-N
• XLogP: 2.90
• TPSA: 114.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone (CID 122192154) is 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone is COc1cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1.

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

The InChIKey is SBQKRDRZXFGGRH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-19-14-34(16-20(19)15-32-11-7-22(35)17-32)25-6-8-29-28(31-25)30-21-12-23(37-2)27(24(13-21)38-3)39-18-26(36)33-9-4-5-10-33/h6,8,12-14,16,22,35H,4-5,7,9-11,15,17-18H2,1-3H3,(H,29,30,31)/t22-/m1/s1.

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

2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 536.63 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethoxyphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 122192154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).