5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)

C49H72F6N12O10 — CID 173175697

IUPAC5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CN(C)CCN1c1nccnc1OCCOc1cccnc1OCCCCCN(C)C.C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N6O3.C21H32N6O3.2C2HF3O2/c1-20-19-29(4)14-15-30(20)22-24(27-12-11-25-22)33-18-17-31-21-9-8-10-26-23(21)32-16-7-5-6-13-28(2)3;1-17-16-23-11-12-27(17)19-21(26-10-9-24-19)30-15-14-28-18-6-5-8-25-20(18)29-13-4-2-3-7-22;2*3-2(4,5)1(6)7/h8-12,20H,5-7,13-19H2,1-4H3;5-6,8-10,17,23H,2-4,7,11-16,22H2,1H3;2*(H,6,7)/t20-;17-;;/m11../s1
InChIKeyDGTWMGBQQJWHQF-DCICGYGVSA-N
MW1103.18 g/mol
LogP5.48
Rot. Bonds25

About 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)

5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173175697) has the molecular formula C49H72F6N12O10 and a molecular weight of 1103.18 g/mol. Its IUPAC name is 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID173175697
Molecular FormulaC49H72F6N12O10
Molecular Weight1103.18 g/mol
Exact Mass1102.54
IUPAC Name5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CN(C)CCN1c1nccnc1OCCOc1cccnc1OCCCCCN(C)C.C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N6O3.C21H32N6O3.2C2HF3O2/c1-20-19-29(4)14-15-30(20)22-24(27-12-11-25-22)33-18-17-31-21-9-8-10-26-23(21)32-16-7-5-6-13-28(2)3;1-17-16-23-11-12-27(17)19-21(26-10-9-24-19)30-15-14-28-18-6-5-8-25-20(18)29-13-4-2-3-7-22;2*3-2(4,5)1(6)7/h8-12,20H,5-7,13-19H2,1-4H3;5-6,8-10,17,23H,2-4,7,11-16,22H2,1H3;2*(H,6,7)/t20-;17-;;/m11../s1
InChIKeyDGTWMGBQQJWHQF-DCICGYGVSA-N
XLogP5.48
TPSA258.33 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.18
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) 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 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 173175697) is 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1CN(C)CCN1c1nccnc1OCCOc1cccnc1OCCCCCN(C)C.C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DGTWMGBQQJWHQF-DCICGYGVSA-N. The full InChI is InChI=1S/C24H38N6O3.C21H32N6O3.2C2HF3O2/c1-20-19-29(4)14-15-30(20)22-24(27-12-11-25-22)33-18-17-31-21-9-8-10-26-23(21)32-16-7-5-6-13-28(2)3;1-17-16-23-11-12-27(17)19-21(26-10-9-24-19)30-15-14-28-18-6-5-8-25-20(18)29-13-4-2-3-7-22;2*3-2(4,5)1(6)7/h8-12,20H,5-7,13-19H2,1-4H3;5-6,8-10,17,23H,2-4,7,11-16,22H2,1H3;2*(H,6,7)/t20-;17-;;/m11../s1.
What are the key properties of 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1103.18 g/mol, XLogP of 5.48, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-[3-[(2R)-2,4-dimethylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]-N,N-dimethylpentan-1-amine;5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173175697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).