[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone

C25H23ClN4O3 — CID 126650800

IUPAC[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cccc(C(=O)N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C25H23ClN4O3/c1-16-12-23(33-15-22-19-6-3-7-27-24(19)29-28-22)20(14-21(16)26)17-4-2-5-18(13-17)25(31)30-8-10-32-11-9-30/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29)
InChIKeyCELGLULPTRDPIZ-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.64
Rot. Bonds5

About [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone

[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 126650800) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone
PubChem CID126650800
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cccc(C(=O)N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C25H23ClN4O3/c1-16-12-23(33-15-22-19-6-3-7-27-24(19)29-28-22)20(14-21(16)26)17-4-2-5-18(13-17)25(31)30-8-10-32-11-9-30/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29)
InChIKeyCELGLULPTRDPIZ-UHFFFAOYSA-N
XLogP4.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone (CID 126650800) is [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone is Cc1cc(OCc2[nH]nc3ncccc23)c(-c2cccc(C(=O)N3CCOCC3)c2)cc1Cl.
What is the InChIKey of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is CELGLULPTRDPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-16-12-23(33-15-22-19-6-3-7-27-24(19)29-28-22)20(14-21(16)26)17-4-2-5-18(13-17)25(31)30-8-10-32-11-9-30/h2-7,12-14H,8-11,15H2,1H3,(H,27,28,29).
What are the key properties of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone?
[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 462.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126650800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).