2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H16ClF3N8 — CID 140943343

About 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943343) has the molecular formula C16H16ClF3N8 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 140943343
• Molecular Formula: C16H16ClF3N8
• Molecular Weight: 412.81 g/mol
• Exact Mass: 412.11
• IUPAC Name: 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2cn([C@@H]3CCn4ccnc43)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N8/c1-2-21-13-9(16(18,19)20)7-23-15(25-13)24-10-8-28(26-12(10)17)11-3-5-27-6-4-22-14(11)27/h4,6-8,11H,2-3,5H2,1H3,(H2,21,23,24,25)/t11-/m1/s1
• InChIKey: GWEUSNPBONUVMP-LLVKDONJSA-N
• XLogP: 3.71
• TPSA: 85.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.81
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943343) is 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn([C@@H]3CCn4ccnc43)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GWEUSNPBONUVMP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16ClF3N8/c1-2-21-13-9(16(18,19)20)7-23-15(25-13)24-10-8-28(26-12(10)17)11-3-5-27-6-4-22-14(11)27/h4,6-8,11H,2-3,5H2,1H3,(H2,21,23,24,25)/t11-/m1/s1.

What are the key properties of 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 412.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).