6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C24H26ClN7 — CID 146243643

About 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 146243643) has the molecular formula C24H26ClN7 and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 146243643
• Molecular Formula: C24H26ClN7
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.19
• IUPAC Name: 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CCl)cc5)cn4)C3)c(C)n2n1
• InChI: InChI=1S/C24H26ClN7/c1-15-21(16(2)32-24(28-15)29-17(3)30-32)10-19-8-9-31(14-19)23-13-26-22(12-27-23)20-6-4-18(11-25)5-7-20/h4-7,12-13,19H,8-11,14H2,1-3H3/t19-/m0/s1
• InChIKey: ZTIUFBJHSNYUDR-IBGZPJMESA-N
• XLogP: 4.31
• TPSA: 72.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 146243643) is 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CCl)cc5)cn4)C3)c(C)n2n1.

What is the InChIKey of 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is ZTIUFBJHSNYUDR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClN7/c1-15-21(16(2)32-24(28-15)29-17(3)30-32)10-19-8-9-31(14-19)23-13-26-22(12-27-23)20-6-4-18(11-25)5-7-20/h4-7,12-13,19H,8-11,14H2,1-3H3/t19-/m0/s1.

What are the key properties of 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?

6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 447.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-1-[5-[4-(chloromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]methyl]-2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 146243643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).