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

C37H37IN8O4 — CID 59244836

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 59244836) has the molecular formula C37H37IN8O4 and a molecular weight of 784.66 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59244836
• Molecular Formula: C37H37IN8O4
• Molecular Weight: 784.66 g/mol
• Exact Mass: 784.20
• IUPAC Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3cccc(I)c3)cn2)cc1
• InChI: InChI=1S/C37H37IN8O4/c1-48-30-10-6-25(7-11-30)23-45(24-26-8-12-31(49-2)13-9-26)35-39-21-27(22-40-35)33-32-14-15-46(37(47)41-29-5-3-4-28(38)20-29)34(32)43-36(42-33)44-16-18-50-19-17-44/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,41,47)
• InChIKey: DLPUCGPTTRTYDQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 118.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 59244836) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3cccc(I)c3)cn2)cc1.

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

The InChIKey is DLPUCGPTTRTYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37IN8O4/c1-48-30-10-6-25(7-11-30)23-45(24-26-8-12-31(49-2)13-9-26)35-39-21-27(22-40-35)33-32-14-15-46(37(47)41-29-5-3-4-28(38)20-29)34(32)43-36(42-33)44-16-18-50-19-17-44/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,41,47).

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 784.66 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59244836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).