tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate

C16H25N7O2 — CID 140784571

IUPACtert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2cnn(C)c12
InChIInChI=1S/C16H25N7O2/c1-10-9-22(15(24)25-16(2,3)4)6-7-23(10)13-12-11(8-18-21(12)5)19-14(17)20-13/h8,10H,6-7,9H2,1-5H3,(H2,17,19,20)/t10-/m0/s1
InChIKeyOLMYJQGECKGKRU-JTQLQIEISA-N
MW347.42 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 140784571) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate
PubChem CID140784571
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2cnn(C)c12
InChIInChI=1S/C16H25N7O2/c1-10-9-22(15(24)25-16(2,3)4)6-7-23(10)13-12-11(8-18-21(12)5)19-14(17)20-13/h8,10H,6-7,9H2,1-5H3,(H2,17,19,20)/t10-/m0/s1
InChIKeyOLMYJQGECKGKRU-JTQLQIEISA-N
XLogP1.39
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate (CID 140784571) is tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(N)nc2cnn(C)c12.
What is the InChIKey of tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is OLMYJQGECKGKRU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H25N7O2/c1-10-9-22(15(24)25-16(2,3)4)6-7-23(10)13-12-11(8-18-21(12)5)19-14(17)20-13/h8,10H,6-7,9H2,1-5H3,(H2,17,19,20)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140784571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).