5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

C30H50N10O3 — CID 118965421

IUPAC5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(NC2CCN(C(=O)CCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H50N10O3/c1-23-20-27(35-25-12-18-39(19-13-25)28(41)10-5-11-29(42)43)36-30(34-23)33-21-26-22-40(38-37-26)17-7-15-31-14-6-16-32-24-8-3-2-4-9-24/h20,22,24-25,31-32H,2-19,21H2,1H3,(H,42,43)(H2,33,34,35,36)
InChIKeyPXZVBQGVCPWUKU-UHFFFAOYSA-N
MW598.80 g/mol
LogP2.94
Rot. Bonds18

About 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965421) has the molecular formula C30H50N10O3 and a molecular weight of 598.80 g/mol. Its IUPAC name is 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID118965421
Molecular FormulaC30H50N10O3
Molecular Weight598.80 g/mol
Exact Mass598.41
IUPAC Name5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(NC2CCN(C(=O)CCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H50N10O3/c1-23-20-27(35-25-12-18-39(19-13-25)28(41)10-5-11-29(42)43)36-30(34-23)33-21-26-22-40(38-37-26)17-7-15-31-14-6-16-32-24-8-3-2-4-9-24/h20,22,24-25,31-32H,2-19,21H2,1H3,(H,42,43)(H2,33,34,35,36)
InChIKeyPXZVBQGVCPWUKU-UHFFFAOYSA-N
XLogP2.94
TPSA162.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 118965421) is 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is Cc1cc(NC2CCN(C(=O)CCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is PXZVBQGVCPWUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N10O3/c1-23-20-27(35-25-12-18-39(19-13-25)28(41)10-5-11-29(42)43)36-30(34-23)33-21-26-22-40(38-37-26)17-7-15-31-14-6-16-32-24-8-3-2-4-9-24/h20,22,24-25,31-32H,2-19,21H2,1H3,(H,42,43)(H2,33,34,35,36).
What are the key properties of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 598.80 g/mol, XLogP of 2.94, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).