tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate

C17H27N7O2 — CID 140731421

IUPACtert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2c1cnn2C
InChIInChI=1S/C17H27N7O2/c1-6-11-10-23(16(25)26-17(2,3)4)7-8-24(11)14-12-9-19-22(5)13(12)20-15(18)21-14/h9,11H,6-8,10H2,1-5H3,(H2,18,20,21)/t11-/m0/s1
InChIKeyIBKLXSMCAYETDL-NSHDSACASA-N
MW361.45 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate (PubChem CID 140731421) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
PubChem CID140731421
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Nametert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2c1cnn2C
InChIInChI=1S/C17H27N7O2/c1-6-11-10-23(16(25)26-17(2,3)4)7-8-24(11)14-12-9-19-22(5)13(12)20-15(18)21-14/h9,11H,6-8,10H2,1-5H3,(H2,18,20,21)/t11-/m0/s1
InChIKeyIBKLXSMCAYETDL-NSHDSACASA-N
XLogP1.78
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-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

tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3S)-4-(8-chloro-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-ethylpiperazine-1-carboxylate
CID 140783560
tert-butyl 4-(6-amino-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 91825799
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 146361413
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-5-yl)-3-methylpiperazine-1-carboxamide
CID 121452565
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate (CID 140731421) is tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2c1cnn2C.
What is the InChIKey of tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate?
The InChIKey is IBKLXSMCAYETDL-NSHDSACASA-N. The full InChI is InChI=1S/C17H27N7O2/c1-6-11-10-23(16(25)26-17(2,3)4)7-8-24(11)14-12-9-19-22(5)13(12)20-15(18)21-14/h9,11H,6-8,10H2,1-5H3,(H2,18,20,21)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 140731421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).