4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid

C20H27N5O5 — CID 123948874

IUPAC4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=CC(CO)(CO)ON3)cnc21
InChIInChI=1S/C20H27N5O5/c1-2-25-18-15(9-22-25)17(23-13-5-3-12(4-6-13)19(28)29)14(8-21-18)16-7-20(10-26,11-27)30-24-16/h7-9,12-13,24,26-27H,2-6,10-11H2,1H3,(H,21,23)(H,28,29)
InChIKeyDXACLDVRUFMMDR-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.11
Rot. Bonds7

About 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 123948874) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID123948874
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=CC(CO)(CO)ON3)cnc21
InChIInChI=1S/C20H27N5O5/c1-2-25-18-15(9-22-25)17(23-13-5-3-12(4-6-13)19(28)29)14(8-21-18)16-7-20(10-26,11-27)30-24-16/h7-9,12-13,24,26-27H,2-6,10-11H2,1H3,(H,21,23)(H,28,29)
InChIKeyDXACLDVRUFMMDR-UHFFFAOYSA-N
XLogP1.11
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-[5,5-bis[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123649175
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
(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
CID 123189926
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
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
[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
4-[[5-[5,5-bis(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 123656935
3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123883351
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
4-[[1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90869913

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 123948874) is 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is CCn1ncc2c(NC3CCC(C(=O)O)CC3)c(C3=CC(CO)(CO)ON3)cnc21.
What is the InChIKey of 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DXACLDVRUFMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-2-25-18-15(9-22-25)17(23-13-5-3-12(4-6-13)19(28)29)14(8-21-18)16-7-20(10-26,11-27)30-24-16/h7-9,12-13,24,26-27H,2-6,10-11H2,1H3,(H,21,23)(H,28,29).
What are the key properties of 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123948874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).