tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate

C30H42N8O3 — CID 118115061

IUPACtert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate
SMILESCN(C)C(=O)NC1CCCN(c2cnc(C#N)c(Nc3ccc(C4(C)CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)C1
InChIInChI=1S/C30H42N8O3/c1-29(2,3)41-28(40)37-16-13-30(4,14-17-37)21-9-11-22(12-10-21)33-26-24(18-31)32-19-25(35-26)38-15-7-8-23(20-38)34-27(39)36(5)6/h9-12,19,23H,7-8,13-17,20H2,1-6H3,(H,33,35)(H,34,39)
InChIKeyUXOKXKVHWDWUBP-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate (PubChem CID 118115061) has the molecular formula C30H42N8O3 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate
PubChem CID118115061
Molecular FormulaC30H42N8O3
Molecular Weight562.72 g/mol
Exact Mass562.34
IUPAC Nametert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate
SMILESCN(C)C(=O)NC1CCCN(c2cnc(C#N)c(Nc3ccc(C4(C)CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)C1
InChIInChI=1S/C30H42N8O3/c1-29(2,3)41-28(40)37-16-13-30(4,14-17-37)21-9-11-22(12-10-21)33-26-24(18-31)32-19-25(35-26)38-15-7-8-23(20-38)34-27(39)36(5)6/h9-12,19,23H,7-8,13-17,20H2,1-6H3,(H,33,35)(H,34,39)
InChIKeyUXOKXKVHWDWUBP-UHFFFAOYSA-N
XLogP4.62
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-[1-(dimethylcarbamoyl)-4-methylpiperidin-4-yl]anilino]pyrazine-2-carboxamide
CID 118115193
tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150169441
tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 118115760
3-[(3R)-1-(6-chloro-5-cyanopyrazin-2-yl)piperidin-3-yl]-1,1-dimethylurea
CID 118115329
3-[4-(2-cyanopropan-2-yl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114665
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114726
tert-butyl N-[(3R)-1-[5-cyano-6-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazin-2-yl]piperidin-3-yl]carbamate
CID 156749944
tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 146558569
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114795
tert-butyl 7-[[1-[5-carbamoyl-6-(4-methylsulfinylanilino)pyrazin-2-yl]piperidin-3-yl]carbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155067050
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
CID 175169480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate (CID 118115061) is tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate is CN(C)C(=O)NC1CCCN(c2cnc(C#N)c(Nc3ccc(C4(C)CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)C1.
What is the InChIKey of tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is UXOKXKVHWDWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O3/c1-29(2,3)41-28(40)37-16-13-30(4,14-17-37)21-9-11-22(12-10-21)33-26-24(18-31)32-19-25(35-26)38-15-7-8-23(20-38)34-27(39)36(5)6/h9-12,19,23H,7-8,13-17,20H2,1-6H3,(H,33,35)(H,34,39).
What are the key properties of tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-cyano-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118115061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).