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

C29H35N5O5 — CID 66732626

IUPAC1-[(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
SMILESCOc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=NOC5(CCC6(CC5)OCCO6)C4)cnc32)cc1
InChIInChI=1S/C29H35N5O5/c1-35-22-4-2-20(3-5-22)19-34-27-24(18-31-34)26(32-21-6-12-36-13-7-21)23(17-30-27)25-16-28(39-33-25)8-10-29(11-9-28)37-14-15-38-29/h2-5,17-18,21H,6-16,19H2,1H3,(H,30,32)
InChIKeyWREXZTSEBLTXAX-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 66732626) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID66732626
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name1-[(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
SMILESCOc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=NOC5(CCC6(CC5)OCCO6)C4)cnc32)cc1
InChIInChI=1S/C29H35N5O5/c1-35-22-4-2-20(3-5-22)19-34-27-24(18-31-34)26(32-21-6-12-36-13-7-21)23(17-30-27)25-16-28(39-33-25)8-10-29(11-9-28)37-14-15-38-29/h2-5,17-18,21H,6-16,19H2,1H3,(H,30,32)
InChIKeyWREXZTSEBLTXAX-UHFFFAOYSA-N
XLogP4.26
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732575
N-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732523
N-cyclohexyl-1-ethyl-6-methyl-5-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-en-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 45381823
7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 66733084
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-8-amine
CID 66732731
4-[[1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 66732777
4-[[1-ethyl-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732706
N-(1-cyclopentylpiperidin-4-yl)-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733050
N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732561
5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide
CID 67220220
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 86647605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2ncc3c(NC4CCOCC4)c(C4=NOC5(CCC6(CC5)OCCO6)C4)cnc32)cc1.
What is the InChIKey of 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?
The InChIKey is WREXZTSEBLTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-35-22-4-2-20(3-5-22)19-34-27-24(18-31-34)26(32-21-6-12-36-13-7-21)23(17-30-27)25-16-28(39-33-25)8-10-29(11-9-28)37-14-15-38-29/h2-5,17-18,21H,6-16,19H2,1H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 533.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66732626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).