4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C27H30ClN7O2 — CID 11156649

IUPAC4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(CN4CCN(C)CC4)c2)n3C)ccn1
InChIInChI=1S/C27H30ClN7O2/c1-29-26(36)24-16-21(8-9-30-24)37-20-5-7-25-23(15-20)32-27(34(25)3)31-19-4-6-22(28)18(14-19)17-35-12-10-33(2)11-13-35/h4-9,14-16H,10-13,17H2,1-3H3,(H,29,36)(H,31,32)
InChIKeyWGONGMOZFNXPIC-UHFFFAOYSA-N
MW520.04 g/mol
LogP4.26
Rot. Bonds7

About 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 11156649) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID11156649
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC Name4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(CN4CCN(C)CC4)c2)n3C)ccn1
InChIInChI=1S/C27H30ClN7O2/c1-29-26(36)24-16-21(8-9-30-24)37-20-5-7-25-23(15-20)32-27(34(25)3)31-19-4-6-22(28)18(14-19)17-35-12-10-33(2)11-13-35/h4-9,14-16H,10-13,17H2,1-3H3,(H,29,36)(H,31,32)
InChIKeyWGONGMOZFNXPIC-UHFFFAOYSA-N
XLogP4.26
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 11156649) is 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(CN4CCN(C)CC4)c2)n3C)ccn1.
What is the InChIKey of 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is WGONGMOZFNXPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-29-26(36)24-16-21(8-9-30-24)37-20-5-7-25-23(15-20)32-27(34(25)3)31-19-4-6-22(28)18(14-19)17-35-12-10-33(2)11-13-35/h4-9,14-16H,10-13,17H2,1-3H3,(H,29,36)(H,31,32).
What are the key properties of 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11156649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).