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

C42H41N9O4 — CID 67385819

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 67385819) has the molecular formula C42H41N9O4 and a molecular weight of 735.85 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 67385819
• Molecular Formula: C42H41N9O4
• Molecular Weight: 735.85 g/mol
• Exact Mass: 735.33
• IUPAC Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3ccc(-c4cccnc4)cc3)cn2)cc1
• InChI: InChI=1S/C42H41N9O4/c1-53-35-13-5-29(6-14-35)27-50(28-30-7-15-36(54-2)16-8-30)40-44-25-33(26-45-40)38-37-17-19-51(39(37)48-41(47-38)49-20-22-55-23-21-49)42(52)46-34-11-9-31(10-12-34)32-4-3-18-43-24-32/h3-16,18,24-26H,17,19-23,27-28H2,1-2H3,(H,46,52)
• InChIKey: MJKZGCWVTQQALK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 67385819) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-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]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3ccc(-c4cccnc4)cc3)cn2)cc1.

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

The InChIKey is MJKZGCWVTQQALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N9O4/c1-53-35-13-5-29(6-14-35)27-50(28-30-7-15-36(54-2)16-8-30)40-44-25-33(26-45-40)38-37-17-19-51(39(37)48-41(47-38)49-20-22-55-23-21-49)42(52)46-34-11-9-31(10-12-34)32-4-3-18-43-24-32/h3-16,18,24-26H,17,19-23,27-28H2,1-2H3,(H,46,52).

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 735.85 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67385819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).