3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C29H23N7O2 — CID 135634352

IUPAC3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1cccc(OCc3cccc4ccccc34)c1)CC(=O)N2
InChIInChI=1S/C29H23N7O2/c1-17-25-23(13-24(37)34-28(25)36(35-17)29-26-27(31-15-30-26)32-16-33-29)19-8-5-10-21(12-19)38-14-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,30,31,32,33)
InChIKeyXZYFWLUDPPQBGK-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.05
Rot. Bonds5

About 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135634352) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135634352
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1cccc(OCc3cccc4ccccc34)c1)CC(=O)N2
InChIInChI=1S/C29H23N7O2/c1-17-25-23(13-24(37)34-28(25)36(35-17)29-26-27(31-15-30-26)32-16-33-29)19-8-5-10-21(12-19)38-14-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,30,31,32,33)
InChIKeyXZYFWLUDPPQBGK-UHFFFAOYSA-N
XLogP5.05
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-4-[4-(propan-2-yloxy)phenyl]-1-(9H-purin-6-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135634945
4-[2-(4-methoxyphenyl)ethoxy]-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137643474
3-methyl-4-[(4-propan-2-ylphenyl)methoxy]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137648315
3-methyl-4-(2-phenylethoxy)-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137660912
N-[5-[3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137109912
1-(1H-benzimidazol-2-yl)-4-{4-[(4-fluorobenzyl)oxy]phenyl}-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135656008
(4R)-4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902259
(4S)-4-(2-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902633
(4R)-4-(3-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135950667
4-{3-[(3-Fluorophenyl)methoxy]phenyl}-3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 136061758
4-{3-[(4-Fluorophenyl)methoxy]phenyl}-3-methyl-1-{3-methyl-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 136061759
4-{4-[(4-Fluorophenyl)methoxy]phenyl}-3-methyl-1-{[1,2,4]triazolo[4,3-B]pyridazin-6-YL}-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 136142104

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135634352) is 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1cccc(OCc3cccc4ccccc34)c1)CC(=O)N2.
What is the InChIKey of 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XZYFWLUDPPQBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2/c1-17-25-23(13-24(37)34-28(25)36(35-17)29-26-27(31-15-30-26)32-16-33-29)19-8-5-10-21(12-19)38-14-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23H,13-14H2,1H3,(H,34,37)(H,30,31,32,33).
What are the key properties of 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 501.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135634352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).