tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

C20H29N5O3 — CID 91325204

IUPACtert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCn1ncc2c(NC3CCC(C(=O)OC(C)(C)C)CC3)c(CN=O)cnc21
InChIInChI=1S/C20H29N5O3/c1-5-25-18-16(12-22-25)17(14(10-21-18)11-23-27)24-15-8-6-13(7-9-15)19(26)28-20(2,3)4/h10,12-13,15H,5-9,11H2,1-4H3,(H,21,24)
InChIKeyLCTFBIUCSNWQJA-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 91325204) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID91325204
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCn1ncc2c(NC3CCC(C(=O)OC(C)(C)C)CC3)c(CN=O)cnc21
InChIInChI=1S/C20H29N5O3/c1-5-25-18-16(12-22-25)17(14(10-21-18)11-23-27)24-15-8-6-13(7-9-15)19(26)28-20(2,3)4/h10,12-13,15H,5-9,11H2,1-4H3,(H,21,24)
InChIKeyLCTFBIUCSNWQJA-UHFFFAOYSA-N
XLogP4.03
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-cyclohexyl-1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-amine
CID 90704360
tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 25106578
tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate
CID 66732708
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
CID 67031357
tert-butyl 4-[(1-ethylpyrazol-4-yl)amino]cyclohexane-1-carboxylate
CID 174614220
N-[[4-(cyclopropylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine
CID 86636867
4-(cyclobutylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbaldehyde
CID 123229552
5-(chloromethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 67031384
ethyl 1-ethyl-4-(piperidin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
CID 68580193
1-[4-[(1-acetylpiperidin-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629430
1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87790704
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (CID 91325204) is tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is CCn1ncc2c(NC3CCC(C(=O)OC(C)(C)C)CC3)c(CN=O)cnc21.
What is the InChIKey of tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is LCTFBIUCSNWQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-5-25-18-16(12-22-25)17(14(10-21-18)11-23-27)24-15-8-6-13(7-9-15)19(26)28-20(2,3)4/h10,12-13,15H,5-9,11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-ethyl-5-(nitrosomethyl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 91325204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).