benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C26H27ClN6O2 — CID 142311724

IUPACbenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyCMJUROJBIPRYMS-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.21
Rot. Bonds6

About benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142311724) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID142311724
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Namebenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyCMJUROJBIPRYMS-UHFFFAOYSA-N
XLogP5.21
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol
CID 155766778
benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311684
[1-[3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 134379135
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
CID 134379139
4-methyl-1-[3-[2-methyl-3-(methylamino)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 145413056
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362
benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
CID 156713828
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009
[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 171358483
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 154640321
8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane
CID 163448968
benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
CID 167297054

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142311724) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is CMJUROJBIPRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(17-29-25(34)35-16-18-7-3-2-4-8-18)11-13-33(14-12-26)21-15-28-23-22(31-32-24(23)30-21)19-9-5-6-10-20(19)27/h2-10,15H,11-14,16-17H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 491.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).