(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid

C20H25N5O5 — CID 123189926

IUPAC(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=C[C@@](CC(=O)O)(C(=O)O)ON3)cnc21
InChIInChI=1S/C20H25N5O5/c1-2-25-18-14(11-22-25)17(23-12-6-4-3-5-7-12)13(10-21-18)15-8-20(19(28)29,30-24-15)9-16(26)27/h8,10-12,24H,2-7,9H2,1H3,(H,21,23)(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyTZVKUYWVXOWMTN-HXUWFJFHSA-N
MW415.45 g/mol
LogP2.37
Rot. Bonds7

About (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid

(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 123189926) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
PubChem CID123189926
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=C[C@@](CC(=O)O)(C(=O)O)ON3)cnc21
InChIInChI=1S/C20H25N5O5/c1-2-25-18-14(11-22-25)17(23-12-6-4-3-5-7-12)13(10-21-18)15-8-20(19(28)29,30-24-15)9-16(26)27/h8,10-12,24H,2-7,9H2,1H3,(H,21,23)(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyTZVKUYWVXOWMTN-HXUWFJFHSA-N
XLogP2.37
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

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
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
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
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
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
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-[[5-[5,5-bis(4-methylpiperazine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 123990984
[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-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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid (CID 123189926) is (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid is CCn1ncc2c(NC3CCCCC3)c(C3=C[C@@](CC(=O)O)(C(=O)O)ON3)cnc21.
What is the InChIKey of (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is TZVKUYWVXOWMTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-2-25-18-14(11-22-25)17(23-12-6-4-3-5-7-12)13(10-21-18)15-8-20(19(28)29,30-24-15)9-16(26)27/h8,10-12,24H,2-7,9H2,1H3,(H,21,23)(H,26,27)(H,28,29)/t20-/m1/s1.
What are the key properties of (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid?
(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 123189926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).