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

C25H25N7O2 — CID 135497790

IUPAC4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc34)nc12
InChIInChI=1S/C25H25N7O2/c1-33-15-17-3-2-4-21-22(17)29-25(28-21)23-20-10-19(13-27-24(20)31-30-23)18-9-16(11-26-12-18)14-32-5-7-34-8-6-32/h2-4,9-13H,5-8,14-15H2,1H3,(H,28,29)(H,27,30,31)
InChIKeyALILOIODWQEXHY-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.54
Rot. Bonds6

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

4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine (PubChem CID 135497790) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
PubChem CID135497790
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc34)nc12
InChIInChI=1S/C25H25N7O2/c1-33-15-17-3-2-4-21-22(17)29-25(28-21)23-20-10-19(13-27-24(20)31-30-23)18-9-16(11-26-12-18)14-32-5-7-34-8-6-32/h2-4,9-13H,5-8,14-15H2,1H3,(H,28,29)(H,27,30,31)
InChIKeyALILOIODWQEXHY-UHFFFAOYSA-N
XLogP3.54
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.54
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]-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]-3-pyridinyl]methyl]morpholine (CID 135497790) is 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-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]-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]-3-pyridinyl]methyl]morpholine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCOCC6)c5)cc34)nc12.
What is the InChIKey of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine?
The InChIKey is ALILOIODWQEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-33-15-17-3-2-4-21-22(17)29-25(28-21)23-20-10-19(13-27-24(20)31-30-23)18-9-16(11-26-12-18)14-32-5-7-34-8-6-32/h2-4,9-13H,5-8,14-15H2,1H3,(H,28,29)(H,27,30,31).
What are the key properties of 4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine?
4-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]morpholine has a molecular weight of 455.52 g/mol, XLogP of 3.54, 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]-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 135497790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).