4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C111H120F7N21O12 — CID 160837323

About 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160837323) has the molecular formula C111H120F7N21O12 and a molecular weight of 2073.30 g/mol. Its IUPAC name is 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160837323
• Molecular Formula: C111H120F7N21O12
• Molecular Weight: 2073.30 g/mol
• Exact Mass: 2071.93
• IUPAC Name: 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc1)C(=O)C2.COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(C(F)(F)F)c1)C(=O)C2.COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(F)c1)C(=O)C2.[C-]#[N+]c1cc(-c2ccc(CN3CCCC3)cc2)ccc1CN1C(=O)Cc2c(N)nc(OCCOC)nc21
• InChI: InChI=1S/2C28H30F3N5O3.C28H30N6O3.C27H30FN5O3/c1-38-12-13-39-27-33-25(32)22-15-24(37)36(26(22)34-27)17-19-6-9-21(23(14-19)28(29,30)31)20-7-4-18(5-8-20)16-35-10-2-3-11-35;1-38-10-11-39-27-33-25(32)23-15-24(37)36(26(23)34-27)17-18-4-6-20(7-5-18)21-12-19(16-35-8-2-3-9-35)13-22(14-21)28(29,30)31;1-30-24-15-21(20-7-5-19(6-8-20)17-33-11-3-4-12-33)9-10-22(24)18-34-25(35)16-23-26(29)31-28(32-27(23)34)37-14-13-36-2;1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-19-6-9-21(23(28)14-19)20-7-4-18(5-8-20)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,32,33,34);4-7,12-14H,2-3,8-11,15-17H2,1H3,(H2,32,33,34);5-10,15H,3-4,11-14,16-18H2,2H3,(H2,29,31,32);4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31)
• InChIKey: SHONRQICLBAGQX-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 379.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.30
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160837323) is 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc1)C(=O)C2.COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(C(F)(F)F)c1)C(=O)C2.COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(F)c1)C(=O)C2.[C-]#[N+]c1cc(-c2ccc(CN3CCCC3)cc2)ccc1CN1C(=O)Cc2c(N)nc(OCCOC)nc21.

What is the InChIKey of 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is SHONRQICLBAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30F3N5O3.C28H30N6O3.C27H30FN5O3/c1-38-12-13-39-27-33-25(32)22-15-24(37)36(26(22)34-27)17-19-6-9-21(23(14-19)28(29,30)31)20-7-4-18(5-8-20)16-35-10-2-3-11-35;1-38-10-11-39-27-33-25(32)23-15-24(37)36(26(23)34-27)17-18-4-6-20(7-5-18)21-12-19(16-35-8-2-3-9-35)13-22(14-21)28(29,30)31;1-30-24-15-21(20-7-5-19(6-8-20)17-33-11-3-4-12-33)9-10-22(24)18-34-25(35)16-23-26(29)31-28(32-27(23)34)37-14-13-36-2;1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-19-6-9-21(23(28)14-19)20-7-4-18(5-8-20)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,32,33,34);4-7,12-14H,2-3,8-11,15-17H2,1H3,(H2,32,33,34);5-10,15H,3-4,11-14,16-18H2,2H3,(H2,29,31,32);4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31).

What are the key properties of 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2073.30 g/mol, XLogP of 16.47, 36 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160837323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).