tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate

C23H31N7O5 — CID 118323913

IUPACtert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C23H31N7O5/c1-6-34-20(31)16-11-24-30(14-16)21-26-17-12-25-29(18(17)19(27-21)33-5)13-15-7-9-28(10-8-15)22(32)35-23(2,3)4/h11-12,14-15H,6-10,13H2,1-5H3
InChIKeyPVALDYGNXCNUIJ-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 118323913) has the molecular formula C23H31N7O5 and a molecular weight of 485.55 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID118323913
Molecular FormulaC23H31N7O5
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C23H31N7O5/c1-6-34-20(31)16-11-24-30(14-16)21-26-17-12-25-29(18(17)19(27-21)33-5)13-15-7-9-28(10-8-15)22(32)35-23(2,3)4/h11-12,14-15H,6-10,13H2,1-5H3
InChIKeyPVALDYGNXCNUIJ-UHFFFAOYSA-N
XLogP2.84
TPSA126.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546
ethyl 1-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968
ethyl 1-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123605988
ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-prop-1-en-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 118323906
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537
ethyl 1-[7-methoxy-1-[2-methyl-1-(4-methylphenyl)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123902523
ethyl 1-[1-(2-cyclohexylethyl)-7-methoxy-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123434701
ethyl 1-[1-(2-cyclopentylethyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123955539
ethyl 1-[7-methoxy-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123326315
ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123292065
ethyl 1-[1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159905639
ethyl 1-[1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (CID 118323913) is tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PVALDYGNXCNUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O5/c1-6-34-20(31)16-11-24-30(14-16)21-26-17-12-25-29(18(17)19(27-21)33-5)13-15-7-9-28(10-8-15)22(32)35-23(2,3)4/h11-12,14-15H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 485.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-ethoxycarbonylpyrazol-1-yl)-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118323913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).