methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C24H23ClN6O2 — CID 25060159

IUPACmethyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C24H23ClN6O2/c1-30-7-9-31(10-8-30)17-4-6-19-21(12-17)29-23(28-19)20-5-3-15(13-26-20)22-18(25)11-16(14-27-22)24(32)33-2/h3-6,11-14H,7-10H2,1-2H3,(H,28,29)
InChIKeyNZRYABNCAITHHJ-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.88
Rot. Bonds4

About methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 25060159) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID25060159
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Namemethyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)nc2)c(Cl)c1
InChIInChI=1S/C24H23ClN6O2/c1-30-7-9-31(10-8-30)17-4-6-19-21(12-17)29-23(28-19)20-5-3-15(13-26-20)22-18(25)11-16(14-27-22)24(32)33-2/h3-6,11-14H,7-10H2,1-2H3,(H,28,29)
InChIKeyNZRYABNCAITHHJ-UHFFFAOYSA-N
XLogP3.88
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 25060159) is methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)nc2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is NZRYABNCAITHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-30-7-9-31(10-8-30)17-4-6-19-21(12-17)29-23(28-19)20-5-3-15(13-26-20)22-18(25)11-16(14-27-22)24(32)33-2/h3-6,11-14H,7-10H2,1-2H3,(H,28,29).
What are the key properties of methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 25060159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).