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-(2-pyridin-3-ylethyl)benzamide

C45H46FN9O4 — CID 91295968

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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide (PubChem CID 91295968) has the molecular formula C45H46FN9O4 and a molecular weight of 795.92 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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide
• PubChem CID: 91295968
• Molecular Formula: C45H46FN9O4
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.37
• 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-(2-pyridin-3-ylethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCc4cccnc4)cc3CF)cn2)cc1
• InChI: InChI=1S/C45H46FN9O4/c1-57-37-10-5-32(6-11-37)29-54(30-33-7-12-38(58-2)13-8-33)44-49-27-36(28-50-44)41-39-16-19-55(42(39)52-45(51-41)53-20-22-59-23-21-53)40-14-9-34(24-35(40)25-46)43(56)48-18-15-31-4-3-17-47-26-31/h3-14,17,24,26-28H,15-16,18-23,25,29-30H2,1-2H3,(H,48,56)
• InChIKey: NGIBVGYIUGGGAM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	6.53
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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide (CID 91295968) 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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCc4cccnc4)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-(2-pyridin-3-ylethyl)benzamide?

The InChIKey is NGIBVGYIUGGGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN9O4/c1-57-37-10-5-32(6-11-37)29-54(30-33-7-12-38(58-2)13-8-33)44-49-27-36(28-50-44)41-39-16-19-55(42(39)52-45(51-41)53-20-22-59-23-21-53)40-14-9-34(24-35(40)25-46)43(56)48-18-15-31-4-3-17-47-26-31/h3-14,17,24,26-28H,15-16,18-23,25,29-30H2,1-2H3,(H,48,56).

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-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 795.92 g/mol, XLogP of 6.53, 15 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-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 91295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).