2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H17F3N8 — CID 140943296

About 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943296) has the molecular formula C16H17F3N8 and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 140943296
• Molecular Formula: C16H17F3N8
• Molecular Weight: 378.36 g/mol
• Exact Mass: 378.15
• IUPAC Name: 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2cn(C3CCn4nccc43)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N8/c1-9-11(8-27(25-9)13-4-6-26-12(13)3-5-22-26)23-15-21-7-10(16(17,18)19)14(20-2)24-15/h3,5,7-8,13H,4,6H2,1-2H3,(H2,20,21,23,24)
• InChIKey: NFGWAGMNHRBRHA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 85.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.36
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943296) is 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCn4nccc43)nc2C)ncc1C(F)(F)F.

What is the InChIKey of 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is NFGWAGMNHRBRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8/c1-9-11(8-27(25-9)13-4-6-26-12(13)3-5-22-26)23-15-21-7-10(16(17,18)19)14(20-2)24-15/h3,5,7-8,13H,4,6H2,1-2H3,(H2,20,21,23,24).

What are the key properties of 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 378.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).