benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

C31H36N6O3S — CID 142484375

IUPACbenzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C31H36N6O3S/c1-31(22-33-30(38)40-21-23-10-4-2-5-11-23)15-17-36(18-16-31)25-20-32-27-28(34-25)37(26-14-8-9-19-39-26)35-29(27)41-24-12-6-3-7-13-24/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,33,38)
InChIKeyRHEVIIYKDPKINJ-UHFFFAOYSA-N
MW572.74 g/mol
LogP6.21
Rot. Bonds8

About benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate

benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 142484375) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
PubChem CID142484375
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC Namebenzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C31H36N6O3S/c1-31(22-33-30(38)40-21-23-10-4-2-5-11-23)15-17-36(18-16-31)25-20-32-27-28(34-25)37(26-14-8-9-19-39-26)35-29(27)41-24-12-6-3-7-13-24/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,33,38)
InChIKeyRHEVIIYKDPKINJ-UHFFFAOYSA-N
XLogP6.21
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate (CID 142484375) is benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is RHEVIIYKDPKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-31(22-33-30(38)40-21-23-10-4-2-5-11-23)15-17-36(18-16-31)25-20-32-27-28(34-25)37(26-14-8-9-19-39-26)35-29(27)41-24-12-6-3-7-13-24/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,33,38).
What are the key properties of benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate?
benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 572.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).