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

C17H26N6O4S — CID 140784568

IUPACtert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C17H26N6O4S/c1-11-10-22(16(24)27-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)28(6,25)26/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyMRQOMGRLTAOMGT-NSHDSACASA-N
MW410.50 g/mol
LogP1.21
Rot. Bonds2

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

tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (PubChem CID 140784568) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
PubChem CID140784568
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Nametert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C17H26N6O4S/c1-11-10-22(16(24)27-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)28(6,25)26/h9,11H,7-8,10H2,1-6H3/t11-/m0/s1
InChIKeyMRQOMGRLTAOMGT-NSHDSACASA-N
XLogP1.21
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate (CID 140784568) is tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
The InChIKey is MRQOMGRLTAOMGT-NSHDSACASA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-11-10-22(16(24)27-17(2,3)4)7-8-23(11)14-13-12(9-18-21(13)5)19-15(20-14)28(6,25)26/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-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 140784568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).