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

C24H23N7O2 — CID 135497801

IUPAC4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCOCC6)nc5)cc34)nc12
InChIInChI=1S/C24H23N7O2/c1-32-14-16-3-2-4-19-21(16)28-24(27-19)22-18-11-17(13-26-23(18)30-29-22)15-5-6-20(25-12-15)31-7-9-33-10-8-31/h2-6,11-13H,7-10,14H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyNQMJQCXWKPUGNN-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.55
Rot. Bonds5

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

4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine (PubChem CID 135497801) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine
PubChem CID135497801
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCOCC6)nc5)cc34)nc12
InChIInChI=1S/C24H23N7O2/c1-32-14-16-3-2-4-19-21(16)28-24(27-19)22-18-11-17(13-26-23(18)30-29-22)15-5-6-20(25-12-15)31-7-9-33-10-8-31/h2-6,11-13H,7-10,14H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyNQMJQCXWKPUGNN-UHFFFAOYSA-N
XLogP3.55
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.55
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]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine (CID 135497801) is 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCOCC6)nc5)cc34)nc12.
What is the InChIKey of 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine?
The InChIKey is NQMJQCXWKPUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-32-14-16-3-2-4-19-21(16)28-24(27-19)22-18-11-17(13-26-23(18)30-29-22)15-5-6-20(25-12-15)31-7-9-33-10-8-31/h2-6,11-13H,7-10,14H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine?
4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]morpholine has a molecular weight of 441.50 g/mol, XLogP of 3.55, 5 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]-2-pyridinyl]morpholine is sourced from PubChem (CID 135497801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).