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

C21H28N8O2 — CID 59613544

IUPACtert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1
InChIInChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)29-6-4-14(5-7-29)10-25-17-8-18(27-12-16(17)23)28-19-13-24-15(9-22)11-26-19/h8,11-14H,4-7,10,23H2,1-3H3,(H2,25,26,27,28)
InChIKeyCTGKLYWOIGGXBL-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.13
Rot. Bonds5

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

tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 59613544) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID59613544
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Nametert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1
InChIInChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)29-6-4-14(5-7-29)10-25-17-8-18(27-12-16(17)23)28-19-13-24-15(9-22)11-26-19/h8,11-14H,4-7,10,23H2,1-3H3,(H2,25,26,27,28)
InChIKeyCTGKLYWOIGGXBL-UHFFFAOYSA-N
XLogP3.13
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336
tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 71022175
5-aminopyrazine-2-carbonitrile;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-carbamoyl-6-chloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate;6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)pyridazine-3-carboxamide;methyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate
CID 167535623
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
N-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]acetamide
CID 42610172
5-aminopyrazine-2-carbonitrile;tert-butyl 4-[[[6-chloro-3-(3-piperidin-1-ylphenyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(3-piperidin-1-ylphenyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(3,6-dichloropyridazin-4-yl)amino]methyl]piperidine-1-carboxylate;5-[[5-(cyclohexylmethylamino)-6-(3-piperidin-1-ylphenyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;methane;(3-piperidin-1-ylphenyl)boronic acid
CID 167594931
5-[[5-(piperidin-4-ylmethylamino)-6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 164599291
tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 91203140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 59613544) is tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1.
What is the InChIKey of tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CTGKLYWOIGGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)29-6-4-14(5-7-29)10-25-17-8-18(27-12-16(17)23)28-19-13-24-15(9-22)11-26-19/h8,11-14H,4-7,10,23H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59613544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).