2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C18H21F2N9O — CID 123297095

About 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 123297095) has the molecular formula C18H21F2N9O and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 123297095
• Molecular Formula: C18H21F2N9O
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.18
• IUPAC Name: 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CN(c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(CN)CC(F)F
• InChI: InChI=1S/C18H21F2N9O/c1-28(13(9-21)8-15(19)20)18-23-10-14(16(22)30)17(27-18)26-11-3-2-4-12(7-11)29-24-5-6-25-29/h2-7,10,13,15H,8-9,21H2,1H3,(H2,22,30)(H,23,26,27)
• InChIKey: LAKNTVAGVPKVAL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 123297095) is 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CN(c1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(CN)CC(F)F.

What is the InChIKey of 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is LAKNTVAGVPKVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N9O/c1-28(13(9-21)8-15(19)20)18-23-10-14(16(22)30)17(27-18)26-11-3-2-4-12(7-11)29-24-5-6-25-29/h2-7,10,13,15H,8-9,21H2,1H3,(H2,22,30)(H,23,26,27).

What are the key properties of 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-amino-4,4-difluorobutan-2-yl)-methylamino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123297095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).