1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one

C29H50N10O — CID 118965319

IUPAC1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C29H50N10O/c1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23/h11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35)
InChIKeyQWKTYZNLBNFUHN-UHFFFAOYSA-N
MW554.79 g/mol
LogP3.42
Rot. Bonds14

About 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 118965319) has the molecular formula C29H50N10O and a molecular weight of 554.79 g/mol. Its IUPAC name is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID118965319
Molecular FormulaC29H50N10O
Molecular Weight554.79 g/mol
Exact Mass554.42
IUPAC Name1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C29H50N10O/c1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23/h11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35)
InChIKeyQWKTYZNLBNFUHN-UHFFFAOYSA-N
XLogP3.42
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.79
LogP ≤ 53.42
H-Bond Donors ≤ 54
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]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one 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]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 118965319) is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.
What is the InChIKey of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QWKTYZNLBNFUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N10O/c1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23/h11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 554.79 g/mol, XLogP of 3.42, 14 rotatable bonds, 4 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]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118965319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).