2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

C30H32F6N10 — CID 170433513

IUPAC2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H32F6N10/c1-18-15-45(26-24-27(46-17-39-41-28(46)40-26)43(16-38-24)12-11-42(3)4)19(2)14-44(18)25(20-5-7-21(8-6-20)29(31,32)33)23-10-9-22(13-37-23)30(34,35)36/h5-10,13,16-19,25H,11-12,14-15H2,1-4H3/t18-,19+,25?/m1/s1
InChIKeyZPXGPGZIVJVCQC-VSVPBVKKSA-N
MW646.64 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine

2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (PubChem CID 170433513) has the molecular formula C30H32F6N10 and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
PubChem CID170433513
Molecular FormulaC30H32F6N10
Molecular Weight646.64 g/mol
Exact Mass646.27
IUPAC Name2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H32F6N10/c1-18-15-45(26-24-27(46-17-39-41-28(46)40-26)43(16-38-24)12-11-42(3)4)19(2)14-44(18)25(20-5-7-21(8-6-20)29(31,32)33)23-10-9-22(13-37-23)30(34,35)36/h5-10,13,16-19,25H,11-12,14-15H2,1-4H3/t18-,19+,25?/m1/s1
InChIKeyZPXGPGZIVJVCQC-VSVPBVKKSA-N
XLogP5.16
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine (CID 170433513) is 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is C[C@@H]1CN(c2nc3nncn3c3c2ncn3CCN(C)C)[C@@H](C)CN1C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
The InChIKey is ZPXGPGZIVJVCQC-VSVPBVKKSA-N. The full InChI is InChI=1S/C30H32F6N10/c1-18-15-45(26-24-27(46-17-39-41-28(46)40-26)43(16-38-24)12-11-42(3)4)19(2)14-44(18)25(20-5-7-21(8-6-20)29(31,32)33)23-10-9-22(13-37-23)30(34,35)36/h5-10,13,16-19,25H,11-12,14-15H2,1-4H3/t18-,19+,25?/m1/s1.
What are the key properties of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine?
2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine has a molecular weight of 646.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(S)-[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 170433513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).