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

C44H51N9O5 — CID 67385661

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

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 67385661) has the molecular formula C44H51N9O5 and a molecular weight of 785.95 g/mol. Its IUPAC name is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 67385661
• Molecular Formula: C44H51N9O5
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.40
• IUPAC Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCCN4CCOCC4)cc3)cn2)cc1
• InChI: InChI=1S/C44H51N9O5/c1-55-37-12-4-32(5-13-37)30-52(31-33-6-14-38(56-2)15-7-33)43-46-28-35(29-47-43)40-39-16-19-53(41(39)49-44(48-40)51-22-26-58-27-23-51)36-10-8-34(9-11-36)42(54)45-17-3-18-50-20-24-57-25-21-50/h4-15,28-29H,3,16-27,30-31H2,1-2H3,(H,45,54)
• InChIKey: CGHCMNNKTWYMBB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 130.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 67385661) is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCCN4CCOCC4)cc3)cn2)cc1.

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

The InChIKey is CGHCMNNKTWYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N9O5/c1-55-37-12-4-32(5-13-37)30-52(31-33-6-14-38(56-2)15-7-33)43-46-28-35(29-47-43)40-39-16-19-53(41(39)49-44(48-40)51-22-26-58-27-23-51)36-10-8-34(9-11-36)42(54)45-17-3-18-50-20-24-57-25-21-50/h4-15,28-29H,3,16-27,30-31H2,1-2H3,(H,45,54).

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

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 785.95 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 67385661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).