[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone

C42H46N8O5 — CID 67385869

About [3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone

[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 67385869) has the molecular formula C42H46N8O5 and a molecular weight of 742.88 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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone.

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone
• PubChem CID: 67385869
• Molecular Formula: C42H46N8O5
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.36
• IUPAC Name: [3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(C(=O)N4CCOCC4)ccc3C)cn2)cc1
• InChI: InChI=1S/C42H46N8O5/c1-29-4-9-32(40(51)47-16-20-54-21-17-47)24-37(29)50-15-14-36-38(45-42(46-39(36)50)48-18-22-55-23-19-48)33-25-43-41(44-26-33)49(27-30-5-10-34(52-2)11-6-30)28-31-7-12-35(53-3)13-8-31/h4-13,24-26H,14-23,27-28H2,1-3H3
• InChIKey: NCMHLKIKXMPOAZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 118.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone?

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone (CID 67385869) is [3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone.

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone?

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(C(=O)N4CCOCC4)ccc3C)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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone?

The InChIKey is NCMHLKIKXMPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O5/c1-29-4-9-32(40(51)47-16-20-54-21-17-47)24-37(29)50-15-14-36-38(45-42(46-39(36)50)48-18-22-55-23-19-48)33-25-43-41(44-26-33)49(27-30-5-10-34(52-2)11-6-30)28-31-7-12-35(53-3)13-8-31/h4-13,24-26H,14-23,27-28H2,1-3H3.

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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone?

[3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 742.88 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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]pyrimidin-7-yl]-4-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67385869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).