3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid

C34H38N8O6 — CID 59244610

About 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid

3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid (PubChem CID 59244610) has the molecular formula C34H38N8O6 and a molecular weight of 654.73 g/mol. Its IUPAC name is 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid
• PubChem CID: 59244610
• Molecular Formula: C34H38N8O6
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.29
• IUPAC Name: 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)NCCC(=O)O)cn2)cc1
• InChI: InChI=1S/C34H38N8O6/c1-46-26-7-3-23(4-8-26)21-41(22-24-5-9-27(47-2)10-6-24)32-36-19-25(20-37-32)30-28-12-14-42(34(45)35-13-11-29(43)44)31(28)39-33(38-30)40-15-17-48-18-16-40/h3-10,19-20H,11-18,21-22H2,1-2H3,(H,35,45)(H,43,44)
• InChIKey: UDGRTLXNXWSKBX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 155.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid (CID 59244610) is 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)NCCC(=O)O)cn2)cc1.

What is the InChIKey of 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid?

The InChIKey is UDGRTLXNXWSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O6/c1-46-26-7-3-23(4-8-26)21-41(22-24-5-9-27(47-2)10-6-24)32-36-19-25(20-37-32)30-28-12-14-42(34(45)35-13-11-29(43)44)31(28)39-33(38-30)40-15-17-48-18-16-40/h3-10,19-20H,11-18,21-22H2,1-2H3,(H,35,45)(H,43,44).

What are the key properties of 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid?

3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid has a molecular weight of 654.73 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59244610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).