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

C24H32FN7O3 — CID 135388702

IUPACtert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(N)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H32FN7O3/c1-23(2,3)35-22(33)28-15-24(25)9-11-31(12-10-24)18-13-27-19-20(26)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H2,26,30)(H,28,33)
InChIKeyPURMJZLRJPXPSG-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.30
Rot. Bonds6

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

tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 135388702) has the molecular formula C24H32FN7O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID135388702
Molecular FormulaC24H32FN7O3
Molecular Weight485.56 g/mol
Exact Mass485.26
IUPAC Nametert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(N)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H32FN7O3/c1-23(2,3)35-22(33)28-15-24(25)9-11-31(12-10-24)18-13-27-19-20(26)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H2,26,30)(H,28,33)
InChIKeyPURMJZLRJPXPSG-UHFFFAOYSA-N
XLogP3.30
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 134473815
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135387910
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142485024
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(methylcarbamoyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142484739
[1-[3-[(2-amino-3-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 135388770
4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
CID 146641629
[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 135388790
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134473778
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68759898
5-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-amine;2-bromo-5,6,7,8-tetrahydroquinoline;tert-butyl N-[[1-[3-[6-(2,2-diphenylethenyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1,1-diphenyl-N-(5,6,7,8-tetrahydroquinolin-2-yl)methanimine
CID 159789865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 135388702) is tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(N)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is PURMJZLRJPXPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O3/c1-23(2,3)35-22(33)28-15-24(25)9-11-31(12-10-24)18-13-27-19-20(26)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H2,26,30)(H,28,33).
What are the key properties of tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 485.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135388702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).