3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide

C18H18N6O2 — CID 138381714

IUPAC3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide
SMILESO=C(CCn1c(CO)nc2ccccc21)NCc1[nH]nc2ncccc12
InChIInChI=1S/C18H18N6O2/c25-11-16-21-13-5-1-2-6-15(13)24(16)9-7-17(26)20-10-14-12-4-3-8-19-18(12)23-22-14/h1-6,8,25H,7,9-11H2,(H,20,26)(H,19,22,23)
InChIKeyFWRWFFLCQSUKDD-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.51
Rot. Bonds6

About 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide (PubChem CID 138381714) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide
PubChem CID138381714
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide
SMILESO=C(CCn1c(CO)nc2ccccc21)NCc1[nH]nc2ncccc12
InChIInChI=1S/C18H18N6O2/c25-11-16-21-13-5-1-2-6-15(13)24(16)9-7-17(26)20-10-14-12-4-3-8-19-18(12)23-22-14/h1-6,8,25H,7,9-11H2,(H,20,26)(H,19,22,23)
InChIKeyFWRWFFLCQSUKDD-UHFFFAOYSA-N
XLogP1.51
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
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N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]butanamide
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N-[(1-pentylbenzimidazol-2-yl)methyl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide (CID 138381714) is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide is O=C(CCn1c(CO)nc2ccccc21)NCc1[nH]nc2ncccc12.
What is the InChIKey of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide?
The InChIKey is FWRWFFLCQSUKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-11-16-21-13-5-1-2-6-15(13)24(16)9-7-17(26)20-10-14-12-4-3-8-19-18(12)23-22-14/h1-6,8,25H,7,9-11H2,(H,20,26)(H,19,22,23).
What are the key properties of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide?
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide has a molecular weight of 350.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 138381714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).