4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine

C26H27N7O2 — CID 135497795

IUPAC4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5C)cc34)nc12
InChIInChI=1S/C26H27N7O2/c1-16-19(14-33-6-8-35-9-7-33)11-27-13-21(16)18-10-20-24(31-32-25(20)28-12-18)26-29-22-5-3-4-17(15-34-2)23(22)30-26/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyHXWHOTCGROIVEQ-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.85
Rot. Bonds6

About 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine

4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine (PubChem CID 135497795) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine
PubChem CID135497795
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5C)cc34)nc12
InChIInChI=1S/C26H27N7O2/c1-16-19(14-33-6-8-35-9-7-33)11-27-13-21(16)18-10-20-24(31-32-25(20)28-12-18)26-29-22-5-3-4-17(15-34-2)23(22)30-26/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyHXWHOTCGROIVEQ-UHFFFAOYSA-N
XLogP3.85
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine (CID 135497795) is 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5C)cc34)nc12.
What is the InChIKey of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine?
The InChIKey is HXWHOTCGROIVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-16-19(14-33-6-8-35-9-7-33)11-27-13-21(16)18-10-20-24(31-32-25(20)28-12-18)26-29-22-5-3-4-17(15-34-2)23(22)30-26/h3-5,10-13H,6-9,14-15H2,1-2H3,(H,29,30)(H,28,31,32).
What are the key properties of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine?
4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine has a molecular weight of 469.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 135497795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).