1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C29H41F3N10O — CID 118965229

IUPAC1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(F)(F)F
InChIInChI=1S/C29H41F3N10O/c30-29(31,32)27(43)41-18-16-40(17-19-41)26-24-10-4-5-11-25(24)36-28(37-26)35-20-23-21-42(39-38-23)15-7-13-33-12-6-14-34-22-8-2-1-3-9-22/h4-5,10-11,21-22,33-34H,1-3,6-9,12-20H2,(H,35,36,37)
InChIKeyIDTKHPRCILJJAA-UHFFFAOYSA-N
MW602.71 g/mol
LogP3.34
Rot. Bonds13

About 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118965229) has the molecular formula C29H41F3N10O and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID118965229
Molecular FormulaC29H41F3N10O
Molecular Weight602.71 g/mol
Exact Mass602.34
IUPAC Name1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(F)(F)F
InChIInChI=1S/C29H41F3N10O/c30-29(31,32)27(43)41-18-16-40(17-19-41)26-24-10-4-5-11-25(24)36-28(37-26)35-20-23-21-42(39-38-23)15-7-13-33-12-6-14-34-22-8-2-1-3-9-22/h4-5,10-11,21-22,33-34H,1-3,6-9,12-20H2,(H,35,36,37)
InChIKeyIDTKHPRCILJJAA-UHFFFAOYSA-N
XLogP3.34
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 118965229) is 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IDTKHPRCILJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N10O/c30-29(31,32)27(43)41-18-16-40(17-19-41)26-24-10-4-5-11-25(24)36-28(37-26)35-20-23-21-42(39-38-23)15-7-13-33-12-6-14-34-22-8-2-1-3-9-22/h4-5,10-11,21-22,33-34H,1-3,6-9,12-20H2,(H,35,36,37).
What are the key properties of 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 602.71 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118965229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).