1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane

C18H28N8 — CID 31104869

IUPAC1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1
InChIInChI=1S/C18H28N8/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24/h1,6-7,15-16,19H,2-5,8-14H2
InChIKeyAUYLCVXNBVKTLX-UHFFFAOYSA-N
MW356.48 g/mol
LogP0.78
Rot. Bonds5

About 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane

1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 31104869) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
PubChem CID31104869
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
SMILESc1cnc(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1
InChIInChI=1S/C18H28N8/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24/h1,6-7,15-16,19H,2-5,8-14H2
InChIKeyAUYLCVXNBVKTLX-UHFFFAOYSA-N
XLogP0.78
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane 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

N-((1-methyl-1H-imidazol-4-yl)methyl)-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162640825
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 118965334
6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine
CID 46995038
N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine
CID 97519579
4-(2-butyl)amino-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 14726867
N-methyl-6-[(3R)-3-[(2-pyrazol-1-ylethylamino)methyl]piperidin-1-yl]pyrimidin-4-amine
CID 95334725
N-[(1S,2S)-2-(triazol-1-ylmethyl)cyclopentyl]pyrimidin-2-amine
CID 136588820
4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 128991376
6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-4,5-diamine
CID 133486697
1-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889480
N-({4-fluoro-1-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}methyl)-2,6-dimethylpyrimidin-4-amine
CID 168058000
5-methyl-2-(4-{[4-(1-piperidinylmethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4-pyrimidinamine bis(trifluoroacetate)
CID 31161829

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane (CID 31104869) is 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane is c1cnc(N2CCC(Cn3cc(CN4CCCNCC4)nn3)CC2)nc1.
What is the InChIKey of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is AUYLCVXNBVKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24/h1,6-7,15-16,19H,2-5,8-14H2.
What are the key properties of 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane?
1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 356.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 31104869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).