ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

C26H28FN7O2 — CID 54674042

IUPACethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1
InChIInChI=1S/C26H28FN7O2/c1-3-36-26(35)32-25-30-22-14-18(13-20(24(22)31-25)23-21(27)5-4-8-28-23)17-6-7-19(29-15-17)16-34-11-9-33(2)10-12-34/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,31,32,35)
InChIKeyOWQHYXUIMPCQMF-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.14
Rot. Bonds6

About ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 54674042) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID54674042
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1
InChIInChI=1S/C26H28FN7O2/c1-3-36-26(35)32-25-30-22-14-18(13-20(24(22)31-25)23-21(27)5-4-8-28-23)17-6-7-19(29-15-17)16-34-11-9-33(2)10-12-34/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,31,32,35)
InChIKeyOWQHYXUIMPCQMF-UHFFFAOYSA-N
XLogP4.14
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate 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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11569096
ethyl N-[6-[6-[[2-[ethyl(propanoyl)amino]ethyl-methylamino]methyl]-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]carbamate
CID 70995480
ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 159263596
ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 160531217
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
CID 54673896
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-methyl-1-(morpholin-4-ylmethyl)-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-methyl-1-(morpholin-4-ylmethyl)-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 158034729
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 160628527
ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 142996010
ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 89207802
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11684783
[4-(3-fluoro-2-pyridinyl)-6-(6-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]urea
CID 11545039
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11655559

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (CID 54674042) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(CN4CCN(C)CC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is OWQHYXUIMPCQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-3-36-26(35)32-25-30-22-14-18(13-20(24(22)31-25)23-21(27)5-4-8-28-23)17-6-7-19(29-15-17)16-34-11-9-33(2)10-12-34/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,31,32,35).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 489.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 54674042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).