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

C31H38N8O4S — CID 142484739

IUPACtert-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
SMILESCNC(=O)c1ncccc1Sc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C31H38N8O4S/c1-30(2,3)43-29(41)36-31(4)13-16-38(17-14-31)23-18-34-25-26(35-23)39(19-20-9-11-21(42-6)12-10-20)37-28(25)44-22-8-7-15-33-24(22)27(40)32-5/h7-12,15,18H,13-14,16-17,19H2,1-6H3,(H,32,40)(H,36,41)
InChIKeyQCOTUZMQURCDAO-UHFFFAOYSA-N
MW618.76 g/mol
LogP4.67
Rot. Bonds8

About 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

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 (PubChem CID 142484739) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142484739
Molecular FormulaC31H38N8O4S
Molecular Weight618.76 g/mol
Exact Mass618.27
IUPAC Nametert-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
SMILESCNC(=O)c1ncccc1Sc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C31H38N8O4S/c1-30(2,3)43-29(41)36-31(4)13-16-38(17-14-31)23-18-34-25-26(35-23)39(19-20-9-11-21(42-6)12-10-20)37-28(25)44-22-8-7-15-33-24(22)27(40)32-5/h7-12,15,18H,13-14,16-17,19H2,1-6H3,(H,32,40)(H,36,41)
InChIKeyQCOTUZMQURCDAO-UHFFFAOYSA-N
XLogP4.67
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142485024
[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-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
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
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134473778
[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
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
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine
CID 158142766
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ncccc1Sc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.
What is the InChIKey of 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?
The InChIKey is QCOTUZMQURCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4S/c1-30(2,3)43-29(41)36-31(4)13-16-38(17-14-31)23-18-34-25-26(35-23)39(19-20-9-11-21(42-6)12-10-20)37-28(25)44-22-8-7-15-33-24(22)27(40)32-5/h7-12,15,18H,13-14,16-17,19H2,1-6H3,(H,32,40)(H,36,41).
What are the key properties of 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?
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 has a molecular weight of 618.76 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142484739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).