7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile

C26H28N6O3 — CID 90793689

IUPAC7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile
SMILESCOc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=CC5(CC(C#N)C5)ON4)cnc32)cc1
InChIInChI=1S/C26H28N6O3/c1-33-20-4-2-17(3-5-20)16-32-25-22(15-29-32)24(30-19-6-8-34-9-7-19)21(14-28-25)23-12-26(35-31-23)10-18(11-26)13-27/h2-5,12,14-15,18-19,31H,6-11,16H2,1H3,(H,28,30)
InChIKeySRJWAMYRVMUMRW-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.63
Rot. Bonds6

About 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile

7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile (PubChem CID 90793689) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile.

Molecular Properties

Compound Name7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile
PubChem CID90793689
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile
SMILESCOc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=CC5(CC(C#N)C5)ON4)cnc32)cc1
InChIInChI=1S/C26H28N6O3/c1-33-20-4-2-17(3-5-20)16-32-25-22(15-29-32)24(30-19-6-8-34-9-7-19)21(14-28-25)23-12-26(35-31-23)10-18(11-26)13-27/h2-5,12,14-15,18-19,31H,6-11,16H2,1H3,(H,28,30)
InChIKeySRJWAMYRVMUMRW-UHFFFAOYSA-N
XLogP3.63
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile with MolForge

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Related Compounds

3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91465199
[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methanol
CID 91479436
1-[(4-methoxyphenyl)methyl]-N-(oxan-4-yl)-5-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-en-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732626
1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 91176499
N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide
CID 91145995
5-[2-(aminomethyl)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]-N-cyclohexyl-1-ethylpyrazolo[3,4-b]pyridin-4-amine
CID 91279074
N-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 91065061
1-[3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]ethanone
CID 91036388
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91347065
1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 90890342
3-[[1-ethyl-5-[2-(propanoylamino)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91032237
1-[(4-methoxyphenyl)methyl]-N-(oxan-4-yl)pyrazol-4-amine
CID 141333156

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile?
The IUPAC name of 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile (CID 90793689) is 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile.
What is the SMILES notation for 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile?
The canonical SMILES for 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile is COc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=CC5(CC(C#N)C5)ON4)cnc32)cc1.
What is the InChIKey of 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile?
The InChIKey is SRJWAMYRVMUMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-33-20-4-2-17(3-5-20)16-32-25-22(15-29-32)24(30-19-6-8-34-9-7-19)21(14-28-25)23-12-26(35-31-23)10-18(11-26)13-27/h2-5,12,14-15,18-19,31H,6-11,16H2,1H3,(H,28,30).
What are the key properties of 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile?
7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile is sourced from PubChem (CID 90793689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).