tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate

C22H33N7O4 — CID 141415409

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
SMILESCc1cc(-c2nc(N3CCNCC3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C22H33N7O4/c1-14-12-15(27-26-14)17-18(24-13-16(25-17)28-10-8-23-9-11-28)29(19(30)32-21(2,3)4)20(31)33-22(5,6)7/h12-13,23H,8-11H2,1-7H3,(H,26,27)
InChIKeyLABNDMHNCULVIZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate (PubChem CID 141415409) has the molecular formula C22H33N7O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
PubChem CID141415409
Molecular FormulaC22H33N7O4
Molecular Weight459.55 g/mol
Exact Mass459.26
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
SMILESCc1cc(-c2nc(N3CCNCC3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C22H33N7O4/c1-14-12-15(27-26-14)17-18(24-13-16(25-17)28-10-8-23-9-11-28)29(19(30)32-21(2,3)4)20(31)33-22(5,6)7/h12-13,23H,8-11H2,1-7H3,(H,26,27)
InChIKeyLABNDMHNCULVIZ-UHFFFAOYSA-N
XLogP3.26
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate (CID 141415409) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate is Cc1cc(-c2nc(N3CCNCC3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n[nH]1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate?
The InChIKey is LABNDMHNCULVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O4/c1-14-12-15(27-26-14)17-18(24-13-16(25-17)28-10-8-23-9-11-28)29(19(30)32-21(2,3)4)20(31)33-22(5,6)7/h12-13,23H,8-11H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate is sourced from PubChem (CID 141415409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).