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

C41H46N8O6S — CID 67386413

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67386413) has the molecular formula C41H46N8O6S and a molecular weight of 778.94 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67386413
• Molecular Formula: C41H46N8O6S
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.33
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(S(=O)(=O)N4CCOCC4)cc3C)cn2)cc1
• InChI: InChI=1S/C41H46N8O6S/c1-29-24-35(56(50,51)48-18-22-55-23-19-48)12-13-37(29)49-15-14-36-38(44-41(45-39(36)49)46-16-20-54-21-17-46)32-25-42-40(43-26-32)47(27-30-4-8-33(52-2)9-5-30)28-31-6-10-34(53-3)11-7-31/h4-13,24-26H,14-23,27-28H2,1-3H3
• InChIKey: SRXBJGUITLKYGH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 135.58 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	5.02
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-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67386413) is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-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-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(S(=O)(=O)N4CCOCC4)cc3C)cn2)cc1.

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

The InChIKey is SRXBJGUITLKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O6S/c1-29-24-35(56(50,51)48-18-22-55-23-19-48)12-13-37(29)49-15-14-36-38(44-41(45-39(36)49)46-16-20-54-21-17-46)32-25-42-40(43-26-32)47(27-30-4-8-33(52-2)9-5-30)28-31-6-10-34(53-3)11-7-31/h4-13,24-26H,14-23,27-28H2,1-3H3.

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 778.94 g/mol, XLogP of 5.02, 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-[7-(2-methyl-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67386413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).