2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

C30H35F2N9 — CID 170533779

IUPAC2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILES[2H]c1nc2c(N3C[C@@H](CC)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1CCN(C)C
InChIInChI=1S/C30H35F2N9/c1-5-25-17-39(28-26-29(41-19-34-36-30(41)35-28)38(18-33-26)15-14-37(3)4)20(2)16-40(25)27(21-6-10-23(31)11-7-21)22-8-12-24(32)13-9-22/h6-13,18-20,25,27H,5,14-17H2,1-4H3/t20-,25+/m0/s1/i18D
InChIKeyVLKOICBKVZZSMH-SJLXXRGZSA-N
MW560.68 g/mol
LogP4.39
Rot. Bonds8

About 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (PubChem CID 170533779) has the molecular formula C30H35F2N9 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
PubChem CID170533779
Molecular FormulaC30H35F2N9
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILES[2H]c1nc2c(N3C[C@@H](CC)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1CCN(C)C
InChIInChI=1S/C30H35F2N9/c1-5-25-17-39(28-26-29(41-19-34-36-30(41)35-28)38(18-33-26)15-14-37(3)4)20(2)16-40(25)27(21-6-10-23(31)11-7-21)22-8-12-24(32)13-9-22/h6-13,18-20,25,27H,5,14-17H2,1-4H3/t20-,25+/m0/s1/i18D
InChIKeyVLKOICBKVZZSMH-SJLXXRGZSA-N
XLogP4.39
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (CID 170533779) is 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is [2H]c1nc2c(N3C[C@@H](CC)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1CCN(C)C.
What is the InChIKey of 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The InChIKey is VLKOICBKVZZSMH-SJLXXRGZSA-N. The full InChI is InChI=1S/C30H35F2N9/c1-5-25-17-39(28-26-29(41-19-34-36-30(41)35-28)38(18-33-26)15-14-37(3)4)20(2)16-40(25)27(21-6-10-23(31)11-7-21)22-8-12-24(32)13-9-22/h6-13,18-20,25,27H,5,14-17H2,1-4H3/t20-,25+/m0/s1/i18D.
What are the key properties of 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine has a molecular weight of 560.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 170533779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).