4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde

C24H24FN7O2 — CID 137479170

IUPAC4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C=O)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C24H24FN7O2/c1-34-23-12-18(19(25)13-27-23)17-2-3-20-21(11-17)29-24(28-20)30-22-10-16(4-5-26-22)14-31-6-8-32(15-33)9-7-31/h2-5,10-13,15H,6-9,14H2,1H3,(H2,26,28,29,30)
InChIKeyNNGKQODFYMOWCJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.19
Rot. Bonds7

About 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde

4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde (PubChem CID 137479170) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde
PubChem CID137479170
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C=O)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C24H24FN7O2/c1-34-23-12-18(19(25)13-27-23)17-2-3-20-21(11-17)29-24(28-20)30-22-10-16(4-5-26-22)14-31-6-8-32(15-33)9-7-31/h2-5,10-13,15H,6-9,14H2,1H3,(H2,26,28,29,30)
InChIKeyNNGKQODFYMOWCJ-UHFFFAOYSA-N
XLogP3.19
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxy-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245857
cyclopropyl-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245350
N-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-pyridinyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-amine
CID 137479127
6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245622
6-(3-chloro-5-fluoro-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129261348
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245722
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-pyrimidin-5-yl-1H-benzimidazol-2-amine
CID 129245693
N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-amine
CID 129245695
[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245823
cyclopropyl-[4-[[2-[[6-(2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245607
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 137479180

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde (CID 137479170) is 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde is COc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C=O)CC5)ccn4)[nH]c3c2)c(F)cn1.
What is the InChIKey of 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is NNGKQODFYMOWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-34-23-12-18(19(25)13-27-23)17-2-3-20-21(11-17)29-24(28-20)30-22-10-16(4-5-26-22)14-31-6-8-32(15-33)9-7-31/h2-5,10-13,15H,6-9,14H2,1H3,(H2,26,28,29,30).
What are the key properties of 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde?
4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 461.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 137479170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).