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

C29H40N8O2 — CID 170433533

IUPAC4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
SMILESCOc1ccc([C@@H](C(C)C)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4CC3CCCO3)C[C@H]2C)cc1
InChIInChI=1S/C29H40N8O2/c1-18(2)26(22-9-11-23(38-6)12-10-22)34-14-20(4)35(15-19(34)3)27-25-28(37-17-30-33-29(37)32-27)36(21(5)31-25)16-24-8-7-13-39-24/h9-12,17-20,24,26H,7-8,13-16H2,1-6H3/t19-,20+,24?,26-/m1/s1
InChIKeyUVMBFEKKONTVNW-NSYSXTDGSA-N
MW532.69 g/mol
LogP4.27
Rot. Bonds7

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

4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433533) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

Compound Name4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433533
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
SMILESCOc1ccc([C@@H](C(C)C)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4CC3CCCO3)C[C@H]2C)cc1
InChIInChI=1S/C29H40N8O2/c1-18(2)26(22-9-11-23(38-6)12-10-22)34-14-20(4)35(15-19(34)3)27-25-28(37-17-30-33-29(37)32-27)36(21(5)31-25)16-24-8-7-13-39-24/h9-12,17-20,24,26H,7-8,13-16H2,1-6H3/t19-,20+,24?,26-/m1/s1
InChIKeyUVMBFEKKONTVNW-NSYSXTDGSA-N
XLogP4.27
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-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-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (CID 170433533) is 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-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-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-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-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is COc1ccc([C@@H](C(C)C)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4CC3CCCO3)C[C@H]2C)cc1.
What is the InChIKey of 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is UVMBFEKKONTVNW-NSYSXTDGSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-18(2)26(22-9-11-23(38-6)12-10-22)34-14-20(4)35(15-19(34)3)27-25-28(37-17-30-33-29(37)32-27)36(21(5)31-25)16-24-8-7-13-39-24/h9-12,17-20,24,26H,7-8,13-16H2,1-6H3/t19-,20+,24?,26-/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 532.69 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).