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

C30H52N10O — CID 118965326

IUPAC1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CNc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C30H52N10O/c1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25/h11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36)
InChIKeyPLNUBYJCZYNBFO-UHFFFAOYSA-N
MW568.82 g/mol
LogP3.67
Rot. Bonds15

About 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 118965326) has the molecular formula C30H52N10O and a molecular weight of 568.82 g/mol. Its IUPAC name is 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID118965326
Molecular FormulaC30H52N10O
Molecular Weight568.82 g/mol
Exact Mass568.43
IUPAC Name1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CNc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIInChI=1S/C30H52N10O/c1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25/h11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36)
InChIKeyPLNUBYJCZYNBFO-UHFFFAOYSA-N
XLogP3.67
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.82
LogP ≤ 53.67
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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one 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-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 118965326) is 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]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]methyl]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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CNc2ccnc(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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PLNUBYJCZYNBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10O/c1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25/h11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 568.82 g/mol, XLogP of 3.67, 15 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]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118965326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).