2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C70H57ClF7N21O8 — CID 157100279

About 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 157100279) has the molecular formula C70H57ClF7N21O8 and a molecular weight of 1488.80 g/mol. Its IUPAC name is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• PubChem CID: 157100279
• Molecular Formula: C70H57ClF7N21O8
• Molecular Weight: 1488.80 g/mol
• Exact Mass: 1487.43
• IUPAC Name: 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• SMILES: Cc1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(C(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(Cl)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N)nc2n(C)c1=O
• InChI: InChI=1S/C18H13F4N5O2.C18H16FN5O2.C17H13ClFN5O2.C17H15FN6O2/c1-26-15-13(16(28)27(2)17(26)29)12(10-5-9(19)4-3-8(10)6-23)11(7-24)14(25-15)18(20,21)22;1-9-13(8-21)14(12-6-11(19)5-4-10(12)7-20)15-16(22-9)23(2)18(26)24(3)17(15)25;1-23-15-13(16(25)24(2)17(23)26)12(11(7-21)14(18)22-15)10-5-9(19)4-3-8(10)6-20;1-23-15-13(16(25)24(2)17(23)26)12(11(7-20)14(21)22-15)10-5-9(18)4-3-8(10)6-19/h3-5H,7,24H2,1-2H3;4-6H,8,21H2,1-3H3;3-5H,7,21H2,1-2H3;3-5H,7,20H2,1-2H3,(H2,21,22)
• InChIKey: AFRMJNFQZKCPPM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 452.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1488.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The IUPAC name of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 157100279) is 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is Cc1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(C(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(Cl)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N)nc2n(C)c1=O.

What is the InChIKey of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The InChIKey is AFRMJNFQZKCPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2.C18H16FN5O2.C17H13ClFN5O2.C17H15FN6O2/c1-26-15-13(16(28)27(2)17(26)29)12(10-5-9(19)4-3-8(10)6-23)11(7-24)14(25-15)18(20,21)22;1-9-13(8-21)14(12-6-11(19)5-4-10(12)7-20)15-16(22-9)23(2)18(26)24(3)17(15)25;1-23-15-13(16(25)24(2)17(23)26)12(11(7-21)14(18)22-15)10-5-9(19)4-3-8(10)6-20;1-23-15-13(16(25)24(2)17(23)26)12(11(7-20)14(21)22-15)10-5-9(18)4-3-8(10)6-19/h3-5H,7,24H2,1-2H3;4-6H,8,21H2,1-3H3;3-5H,7,21H2,1-2H3;3-5H,7,20H2,1-2H3,(H2,21,22).

What are the key properties of 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 1488.80 g/mol, XLogP of 4.64, 8 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-7-chloro-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 157100279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).