1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine

C24H29F3N8O — CID 175828929

About 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine

1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine (PubChem CID 175828929) has the molecular formula C24H29F3N8O and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
• PubChem CID: 175828929
• Molecular Formula: C24H29F3N8O
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
• SMILES: CNC1(CCN(C)C)C=C(OC(F)(F)F)C(Nc2ncc(C)c(-c3cnn4ccccc34)n2)=CC1N
• InChI: InChI=1S/C24H29F3N8O/c1-15-13-30-22(33-21(15)16-14-31-35-9-6-5-7-18(16)35)32-17-11-20(28)23(29-2,8-10-34(3)4)12-19(17)36-24(25,26)27/h5-7,9,11-14,20,29H,8,10,28H2,1-4H3,(H,30,32,33)
• InChIKey: TYTNSIZCAZLLTL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 105.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine (CID 175828929) is 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine is CNC1(CCN(C)C)C=C(OC(F)(F)F)C(Nc2ncc(C)c(-c3cnn4ccccc34)n2)=CC1N.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?

The InChIKey is TYTNSIZCAZLLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O/c1-15-13-30-22(33-21(15)16-14-31-35-9-6-5-7-18(16)35)32-17-11-20(28)23(29-2,8-10-34(3)4)12-19(17)36-24(25,26)27/h5-7,9,11-14,20,29H,8,10,28H2,1-4H3,(H,30,32,33).

What are the key properties of 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?

1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine has a molecular weight of 502.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine is sourced from PubChem (CID 175828929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).