7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one

C50H41IN14O3 — CID 157345875

IUPAC7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2nccc(C)c2c1=O
InChIInChI=1S/C28H23N7O2.C22H18IN7O/c1-16-6-3-4-9-22(16)35-19(13-21-23(28(35)37)17(2)10-11-30-21)14-34-27-24(26(29)31-15-32-27)25(33-34)18-7-5-8-20(36)12-18;1-12-5-3-4-6-16(12)30-14(9-15-17(22(30)31)13(2)7-8-25-15)10-29-21-18(19(23)28-29)20(24)26-11-27-21/h3-13,15,36H,14H2,1-2H3,(H2,29,31,32);3-9,11H,10H2,1-2H3,(H2,24,26,27)
InChIKeyBGYQSFLMXCRBEW-UHFFFAOYSA-N
MW1012.88 g/mol
LogP7.52
Rot. Bonds7

About 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one

7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one (PubChem CID 157345875) has the molecular formula C50H41IN14O3 and a molecular weight of 1012.88 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
PubChem CID157345875
Molecular FormulaC50H41IN14O3
Molecular Weight1012.88 g/mol
Exact Mass1012.25
IUPAC Name7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2nccc(C)c2c1=O
InChIInChI=1S/C28H23N7O2.C22H18IN7O/c1-16-6-3-4-9-22(16)35-19(13-21-23(28(35)37)17(2)10-11-30-21)14-34-27-24(26(29)31-15-32-27)25(33-34)18-7-5-8-20(36)12-18;1-12-5-3-4-6-16(12)30-14(9-15-17(22(30)31)13(2)7-8-25-15)10-29-21-18(19(23)28-29)20(24)26-11-27-21/h3-13,15,36H,14H2,1-2H3,(H2,29,31,32);3-9,11H,10H2,1-2H3,(H2,24,26,27)
InChIKeyBGYQSFLMXCRBEW-UHFFFAOYSA-N
XLogP7.52
TPSA229.25 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.88
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one with MolForge

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Related Compounds

Pik-294
CID 24905149
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
Pyrazolo pyrimidine, 5d
CID 44520811
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
(S)-2-(1-((5-(3-Hydroxybenzyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776511
2-[[4-Amino-3-(6-hydroxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145983897
2-[[4-Amino-3-(6-hydroxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145986185
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 44158451
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
CID 58008551
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 58008562
3-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 58008563
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 58008641

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The IUPAC name of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one (CID 157345875) is 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one.
What is the SMILES notation for 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The canonical SMILES for 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2nccc(C)c2c1=O.
What is the InChIKey of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The InChIKey is BGYQSFLMXCRBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2.C22H18IN7O/c1-16-6-3-4-9-22(16)35-19(13-21-23(28(35)37)17(2)10-11-30-21)14-34-27-24(26(29)31-15-32-27)25(33-34)18-7-5-8-20(36)12-18;1-12-5-3-4-6-16(12)30-14(9-15-17(22(30)31)13(2)7-8-25-15)10-29-21-18(19(23)28-29)20(24)26-11-27-21/h3-13,15,36H,14H2,1-2H3,(H2,29,31,32);3-9,11H,10H2,1-2H3,(H2,24,26,27).
What are the key properties of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one has a molecular weight of 1012.88 g/mol, XLogP of 7.52, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;7-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one is sourced from PubChem (CID 157345875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).