3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one

C20H27ClN8O — CID 134108260

IUPAC3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1nc(NCc2ccccc2Cl)nc(N2CCNCC2)n1
InChIInChI=1S/C20H27ClN8O/c21-15-6-2-1-5-14(15)13-24-18-26-19(25-16-7-3-4-8-23-17(16)30)28-20(27-18)29-11-9-22-10-12-29/h1-2,5-6,16,22H,3-4,7-13H2,(H,23,30)(H2,24,25,26,27,28)
InChIKeyQNGZNTGCLXMCCK-UHFFFAOYSA-N
MW430.94 g/mol
LogP1.63
Rot. Bonds6

About 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one

3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one (PubChem CID 134108260) has the molecular formula C20H27ClN8O and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one
PubChem CID134108260
Molecular FormulaC20H27ClN8O
Molecular Weight430.94 g/mol
Exact Mass430.20
IUPAC Name3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1Nc1nc(NCc2ccccc2Cl)nc(N2CCNCC2)n1
InChIInChI=1S/C20H27ClN8O/c21-15-6-2-1-5-14(15)13-24-18-26-19(25-16-7-3-4-8-23-17(16)30)28-20(27-18)29-11-9-22-10-12-29/h1-2,5-6,16,22H,3-4,7-13H2,(H,23,30)(H2,24,25,26,27,28)
InChIKeyQNGZNTGCLXMCCK-UHFFFAOYSA-N
XLogP1.63
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[4-(Aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
CID 134108531
N-[(2-chlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118222
N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118574
N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118577
cis-N-[(2,4-dichlorophenyl)methyl]-4-{methyl[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino}cyclohexanecarboxamide
CID 25118578
N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]-4-piperidinecarboxamide
CID 25262079
N-[(2-chlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 25262232
N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide
CID 25262235
N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide
CID 25262379
cis-N-[(2,4-dichlorophenyl)methyl]-4-{[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino}cyclohexanecarboxamide
CID 59242506
N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 67330810
N-[(2-chlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 67331265

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one?
The IUPAC name of 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one (CID 134108260) is 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one is O=C1NCCCCC1Nc1nc(NCc2ccccc2Cl)nc(N2CCNCC2)n1.
What is the InChIKey of 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one?
The InChIKey is QNGZNTGCLXMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN8O/c21-15-6-2-1-5-14(15)13-24-18-26-19(25-16-7-3-4-8-23-17(16)30)28-20(27-18)29-11-9-22-10-12-29/h1-2,5-6,16,22H,3-4,7-13H2,(H,23,30)(H2,24,25,26,27,28).
What are the key properties of 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one?
3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one has a molecular weight of 430.94 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chlorophenyl)methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]azepan-2-one is sourced from PubChem (CID 134108260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).