2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine

C28H31Cl2N9 — CID 170615233

IUPAC2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine
SMILESCNCCn1cnc2c(N3C[C@@H](C)N(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C[C@@H]3C)nc3nncn3c21
InChIInChI=1S/C28H31Cl2N9/c1-18-15-38(26-24-27(36(16-32-24)13-12-31-3)39-17-33-35-28(39)34-26)19(2)14-37(18)25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,16-19,25,31H,12-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyVEKIVNYFYXZHPD-MOPGFXCFSA-N
MW564.53 g/mol
LogP4.69
Rot. Bonds7

About 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine

2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine (PubChem CID 170615233) has the molecular formula C28H31Cl2N9 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine
PubChem CID170615233
Molecular FormulaC28H31Cl2N9
Molecular Weight564.53 g/mol
Exact Mass563.21
IUPAC Name2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine
SMILESCNCCn1cnc2c(N3C[C@@H](C)N(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C[C@@H]3C)nc3nncn3c21
InChIInChI=1S/C28H31Cl2N9/c1-18-15-38(26-24-27(36(16-32-24)13-12-31-3)39-17-33-35-28(39)34-26)19(2)14-37(18)25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,16-19,25,31H,12-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyVEKIVNYFYXZHPD-MOPGFXCFSA-N
XLogP4.69
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine (CID 170615233) is 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine is CNCCn1cnc2c(N3C[C@@H](C)N(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C[C@@H]3C)nc3nncn3c21.
What is the InChIKey of 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine?
The InChIKey is VEKIVNYFYXZHPD-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H31Cl2N9/c1-18-15-38(26-24-27(36(16-32-24)13-12-31-3)39-17-33-35-28(39)34-26)19(2)14-37(18)25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,16-19,25,31H,12-15H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine?
2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine has a molecular weight of 564.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N-methylethanamine is sourced from PubChem (CID 170615233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).