tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate

C24H31BrN6O3 — CID 135388763

IUPACtert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C24H31BrN6O3/c1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16/h6-9,12H,10-11,13-15H2,1-5H3,(H,27,32)
InChIKeyBKWACOFKKPVSBE-UHFFFAOYSA-N
MW531.46 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 135388763) has the molecular formula C24H31BrN6O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate
PubChem CID135388763
Molecular FormulaC24H31BrN6O3
Molecular Weight531.46 g/mol
Exact Mass530.16
IUPAC Nametert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C24H31BrN6O3/c1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16/h6-9,12H,10-11,13-15H2,1-5H3,(H,27,32)
InChIKeyBKWACOFKKPVSBE-UHFFFAOYSA-N
XLogP4.39
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate (CID 135388763) is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is BKWACOFKKPVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN6O3/c1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16/h6-9,12H,10-11,13-15H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 531.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 135388763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).