4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H26F3N7O — CID 134263397

About 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 134263397) has the molecular formula C19H26F3N7O and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 134263397
• Molecular Formula: C19H26F3N7O
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.22
• IUPAC Name: 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2cnn(C3(C)CCCN(C4COC4)C3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C19H26F3N7O/c1-3-23-16-15(19(20,21)22)8-24-17(27-16)26-13-7-25-29(9-13)18(2)5-4-6-28(12-18)14-10-30-11-14/h7-9,14H,3-6,10-12H2,1-2H3,(H2,23,24,26,27)
• InChIKey: XAMHTQRZIOANCB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 134263397) is 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3(C)CCCN(C4COC4)C3)c2)ncc1C(F)(F)F.

What is the InChIKey of 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is XAMHTQRZIOANCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N7O/c1-3-23-16-15(19(20,21)22)8-24-17(27-16)26-13-7-25-29(9-13)18(2)5-4-6-28(12-18)14-10-30-11-14/h7-9,14H,3-6,10-12H2,1-2H3,(H2,23,24,26,27).

What are the key properties of 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 425.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134263397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).