tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate

C17H26N6O2S — CID 140784565

IUPACtert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2c(cnn2C)n1
InChIInChI=1S/C17H26N6O2S/c1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)26-6/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyXNUIQOSQYCMZJK-NSHDSACASA-N
MW378.50 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (PubChem CID 140784565) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
PubChem CID140784565
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Nametert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2c(cnn2C)n1
InChIInChI=1S/C17H26N6O2S/c1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)26-6/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyXNUIQOSQYCMZJK-NSHDSACASA-N
XLogP2.53
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (CID 140784565) is tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2c(cnn2C)n1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The InChIKey is XNUIQOSQYCMZJK-NSHDSACASA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-11-10-22(16(24)25-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)26-6/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfanylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 140784565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).