ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C19H25ClN6O3 — CID 86761504

IUPACethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(Cl)nc32)CC1
InChIInChI=1S/C19H25ClN6O3/c1-2-28-19(27)24-7-5-12(6-8-24)26-17-15(9-21-26)16(22-18(20)23-17)25-10-13-3-4-14(11-25)29-13/h9,12-14H,2-8,10-11H2,1H3
InChIKeyXAVYWMRQMAUTRK-UHFFFAOYSA-N
MW420.90 g/mol
LogP2.64
Rot. Bonds3

About ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 86761504) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID86761504
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC Nameethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(Cl)nc32)CC1
InChIInChI=1S/C19H25ClN6O3/c1-2-28-19(27)24-7-5-12(6-8-24)26-17-15(9-21-26)16(22-18(20)23-17)25-10-13-3-4-14(11-25)29-13/h9,12-14H,2-8,10-11H2,1H3
InChIKeyXAVYWMRQMAUTRK-UHFFFAOYSA-N
XLogP2.64
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262466
tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262024
2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 57424575
1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424565
1-cyclopropyl-3-[4-[1-(4-methoxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 66588962
1-cyclopropyl-1-[ethyl-[[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 91176434
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 143794623
1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 66589007
1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 46232760
ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69269582
[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 66589063
[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 167190910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 86761504) is ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(Cl)nc32)CC1.
What is the InChIKey of ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XAVYWMRQMAUTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3/c1-2-28-19(27)24-7-5-12(6-8-24)26-17-15(9-21-26)16(22-18(20)23-17)25-10-13-3-4-14(11-25)29-13/h9,12-14H,2-8,10-11H2,1H3.
What are the key properties of ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).