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

C32H38N6O4 — CID 142311684

IUPACbenzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCOc1ccccc1-c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12
InChIInChI=1S/C32H38N6O4/c1-32(22-34-31(39)42-21-23-10-4-3-5-11-23)15-17-37(18-16-32)26-20-33-29-28(24-12-6-7-13-25(24)40-2)36-38(30(29)35-26)27-14-8-9-19-41-27/h3-7,10-13,20,27H,8-9,14-19,21-22H2,1-2H3,(H,34,39)
InChIKeyRBRWLRQZJIARPQ-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.73
Rot. Bonds8

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

benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142311684) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID142311684
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Namebenzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCOc1ccccc1-c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12
InChIInChI=1S/C32H38N6O4/c1-32(22-34-31(39)42-21-23-10-4-3-5-11-23)15-17-37(18-16-32)26-20-33-29-28(24-12-6-7-13-25(24)40-2)36-38(30(29)35-26)27-14-8-9-19-41-27/h3-7,10-13,20,27H,8-9,14-19,21-22H2,1-2H3,(H,34,39)
InChIKeyRBRWLRQZJIARPQ-UHFFFAOYSA-N
XLogP5.73
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
CID 25218690
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
CID 57399415
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 57402937
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132209976
US10774086, Example 24
CID 139465947
1-(2-(2-morpholinopyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 16119000
2-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525854
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217254
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
US9884048, Example 56
CID 121416619
Phenyl4-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 46891082
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 62705677

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of 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) is benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is COc1ccccc1-c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.
What is the InChIKey of benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is RBRWLRQZJIARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-32(22-34-31(39)42-21-23-10-4-3-5-11-23)15-17-37(18-16-32)26-20-33-29-28(24-12-6-7-13-25(24)40-2)36-38(30(29)35-26)27-14-8-9-19-41-27/h3-7,10-13,20,27H,8-9,14-19,21-22H2,1-2H3,(H,34,39).
What are the key properties of benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 570.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).