N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C40H44N8O6S — CID 67385447

About N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67385447) has the molecular formula C40H44N8O6S and a molecular weight of 764.91 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67385447
• Molecular Formula: C40H44N8O6S
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.31
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc(S(=O)(=O)N4CCOCC4)c3)cn2)cc1
• InChI: InChI=1S/C40H44N8O6S/c1-51-33-10-6-29(7-11-33)27-46(28-30-8-12-34(52-2)13-9-30)39-41-25-31(26-42-39)37-36-14-15-48(38(36)44-40(43-37)45-16-20-53-21-17-45)32-4-3-5-35(24-32)55(49,50)47-18-22-54-23-19-47/h3-13,24-26H,14-23,27-28H2,1-2H3
• InChIKey: COXSRPVIDAVLMF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 135.58 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67385447) is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc(S(=O)(=O)N4CCOCC4)c3)cn2)cc1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is COXSRPVIDAVLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O6S/c1-51-33-10-6-29(7-11-33)27-46(28-30-8-12-34(52-2)13-9-30)39-41-25-31(26-42-39)37-36-14-15-48(38(36)44-40(43-37)45-16-20-53-21-17-45)32-4-3-5-35(24-32)55(49,50)47-18-22-54-23-19-47/h3-13,24-26H,14-23,27-28H2,1-2H3.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 764.91 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67385447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).