tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate

C25H34N8O4 — CID 59613336

IUPACtert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N8O4/c1-25(2,3)37-24(35)33-8-6-17(7-9-33)16-36-20-10-21(31-22-14-27-18(11-26)12-28-22)29-13-19(20)30-23(34)15-32(4)5/h10,12-14,17H,6-9,15-16H2,1-5H3,(H,30,34)(H,28,29,31)
InChIKeyNQROCICBOBFVMC-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 59613336) has the molecular formula C25H34N8O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID59613336
Molecular FormulaC25H34N8O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Nametert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N8O4/c1-25(2,3)37-24(35)33-8-6-17(7-9-33)16-36-20-10-21(31-22-14-27-18(11-26)12-28-22)29-13-19(20)30-23(34)15-32(4)5/h10,12-14,17H,6-9,15-16H2,1-5H3,(H,30,34)(H,28,29,31)
InChIKeyNQROCICBOBFVMC-UHFFFAOYSA-N
XLogP3.01
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridine-3-carboxylate
CID 59613326
tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 143784518
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
N-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]acetamide
CID 42610172
tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
tert-butyl 4-[4-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294597
tert-butyl (2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]morpholine-4-carboxylate
CID 156693662
tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 71022175
tert-butyl 4-[[2-(2,2-dicyanoethenylamino)-4-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 168544359
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 59613336) is tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate is CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is NQROCICBOBFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4/c1-25(2,3)37-24(35)33-8-6-17(7-9-33)16-36-20-10-21(31-22-14-27-18(11-26)12-28-22)29-13-19(20)30-23(34)15-32(4)5/h10,12-14,17H,6-9,15-16H2,1-5H3,(H,30,34)(H,28,29,31).
What are the key properties of tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59613336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).