6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C22H24FN9 — CID 86892456

IUPAC6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCN(c3nc4ccccc4[nH]3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN9/c23-15-6-8-16(9-7-15)25-21-29-19(28-20(24)30-21)14-31-10-3-11-32(13-12-31)22-26-17-4-1-2-5-18(17)27-22/h1-2,4-9H,3,10-14H2,(H,26,27)(H3,24,25,28,29,30)
InChIKeyVMUUDGSIURHEOC-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.93
Rot. Bonds5

About 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 86892456) has the molecular formula C22H24FN9 and a molecular weight of 433.50 g/mol. Its IUPAC name is 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID86892456
Molecular FormulaC22H24FN9
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCN(c3nc4ccccc4[nH]3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN9/c23-15-6-8-16(9-7-15)25-21-29-19(28-20(24)30-21)14-31-10-3-11-32(13-12-31)22-26-17-4-1-2-5-18(17)27-22/h1-2,4-9H,3,10-14H2,(H,26,27)(H3,24,25,28,29,30)
InChIKeyVMUUDGSIURHEOC-UHFFFAOYSA-N
XLogP2.93
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine 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

6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 56526018
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33376946
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 86885567
4-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-(3,4-difluorophenyl)-1,3-oxazole
CID 86903257
2-[4-(2,5-difluorophenyl)piperazin-1-yl]-1H-benzimidazole
CID 133410828
N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine
CID 132525418

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 86892456) is 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCCN(c3nc4ccccc4[nH]3)CC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VMUUDGSIURHEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9/c23-15-6-8-16(9-7-15)25-21-29-19(28-20(24)30-21)14-31-10-3-11-32(13-12-31)22-26-17-4-1-2-5-18(17)27-22/h1-2,4-9H,3,10-14H2,(H,26,27)(H3,24,25,28,29,30).
What are the key properties of 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 433.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86892456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).