1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C20H26F3N7O — CID 169375520

IUPAC1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)C(N)=N1
InChIInChI=1S/C20H26F3N7O/c21-20(22,23)16(31)29-12-10-28(11-13-29)14-4-6-15(7-5-14)30-18(25)26-17(24)27-19(30)8-2-1-3-9-19/h4-7H,1-3,8-13H2,(H4,24,25,26,27)
InChIKeyZWXYJQQTBMLJIP-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.01
Rot. Bonds2

About 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 169375520) has the molecular formula C20H26F3N7O and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID169375520
Molecular FormulaC20H26F3N7O
Molecular Weight437.47 g/mol
Exact Mass437.22
IUPAC Name1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)C(N)=N1
InChIInChI=1S/C20H26F3N7O/c21-20(22,23)16(31)29-12-10-28(11-13-29)14-4-6-15(7-5-14)30-18(25)26-17(24)27-19(30)8-2-1-3-9-19/h4-7H,1-3,8-13H2,(H4,24,25,26,27)
InChIKeyZWXYJQQTBMLJIP-UHFFFAOYSA-N
XLogP2.01
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone 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 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 169375520) is 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is NC1=NC2(CCCCC2)N(c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)C(N)=N1.
What is the InChIKey of 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZWXYJQQTBMLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O/c21-20(22,23)16(31)29-12-10-28(11-13-29)14-4-6-15(7-5-14)30-18(25)26-17(24)27-19(30)8-2-1-3-9-19/h4-7H,1-3,8-13H2,(H4,24,25,26,27).
What are the key properties of 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 437.47 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169375520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).