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

C44H44FN9O4 — CID 91058938

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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 91058938) has the molecular formula C44H44FN9O4 and a molecular weight of 781.89 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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 91058938
• Molecular Formula: C44H44FN9O4
• Molecular Weight: 781.89 g/mol
• Exact Mass: 781.35
• 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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCc4cccnc4)cc3CF)cn2)cc1
• InChI: InChI=1S/C44H44FN9O4/c1-56-36-10-5-30(6-11-36)28-53(29-31-7-12-37(57-2)13-8-31)43-48-26-35(27-49-43)40-38-15-17-54(41(38)51-44(50-40)52-18-20-58-21-19-52)39-14-9-33(22-34(39)23-45)42(55)47-25-32-4-3-16-46-24-32/h3-14,16,22,24,26-27H,15,17-21,23,25,28-29H2,1-2H3,(H,47,55)
• InChIKey: ABRILEBWYVJXFS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.89
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide (CID 91058938) 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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCc4cccnc4)cc3CF)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ABRILEBWYVJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN9O4/c1-56-36-10-5-30(6-11-36)28-53(29-31-7-12-37(57-2)13-8-31)43-48-26-35(27-49-43)40-38-15-17-54(41(38)51-44(50-40)52-18-20-58-21-19-52)39-14-9-33(22-34(39)23-45)42(55)47-25-32-4-3-16-46-24-32/h3-14,16,22,24,26-27H,15,17-21,23,25,28-29H2,1-2H3,(H,47,55).

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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 781.89 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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]-3-(fluoromethyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 91058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).