4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine

C29H35ClF2N8O — CID 170433532

About 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine

4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433532) has the molecular formula C29H35ClF2N8O and a molecular weight of 585.10 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
• PubChem CID: 170433532
• Molecular Formula: C29H35ClF2N8O
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.26
• IUPAC Name: 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
• SMILES: Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1
• InChI: InChI=1S/C29H35ClF2N8O/c1-17-14-38(18(2)13-37(17)25(21-11-29(31,32)12-21)20-6-8-22(30)9-7-20)26-24-27(40-16-33-36-28(40)35-26)39(19(3)34-24)15-23-5-4-10-41-23/h6-9,16-18,21,23,25H,4-5,10-15H2,1-3H3/t17-,18+,23?,25?/m1/s1
• InChIKey: MSBUPODBXLXLNJ-CEIBHGQGSA-N
• XLogP: 5.30
• TPSA: 76.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?

The IUPAC name of 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (CID 170433532) is 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

What is the SMILES notation for 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?

The canonical SMILES for 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(Cl)cc4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1.

What is the InChIKey of 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?

The InChIKey is MSBUPODBXLXLNJ-CEIBHGQGSA-N. The full InChI is InChI=1S/C29H35ClF2N8O/c1-17-14-38(18(2)13-37(17)25(21-11-29(31,32)12-21)20-6-8-22(30)9-7-20)26-24-27(40-16-33-36-28(40)35-26)39(19(3)34-24)15-23-5-4-10-41-23/h6-9,16-18,21,23,25H,4-5,10-15H2,1-3H3/t17-,18+,23?,25?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?

4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 585.10 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).