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

C28H33N7O2 — CID 143784518

IUPACtert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H33N7O2/c1-19-5-7-21(8-6-19)23-17-33-25(34-26-18-30-22(14-29)16-32-26)13-24(23)31-15-20-9-11-35(12-10-20)27(36)37-28(2,3)4/h5-8,13,16-18,20H,9-12,15H2,1-4H3,(H2,31,32,33,34)
InChIKeyUMEPQTFKEWZIBU-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.52
Rot. Bonds6

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

tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 143784518) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID143784518
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Nametert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H33N7O2/c1-19-5-7-21(8-6-19)23-17-33-25(34-26-18-30-22(14-29)16-32-26)13-24(23)31-15-20-9-11-35(12-10-20)27(36)37-28(2,3)4/h5-8,13,16-18,20H,9-12,15H2,1-4H3,(H2,31,32,33,34)
InChIKeyUMEPQTFKEWZIBU-UHFFFAOYSA-N
XLogP5.52
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]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 (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 91203140
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336
5-[[4-(cyclohexylmethylamino)-5-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 147488652
ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 143784516
tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 71022175
ethane;5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 143784500
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176740
tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 143784518) is tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UMEPQTFKEWZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19-5-7-21(8-6-19)23-17-33-25(34-26-18-30-22(14-29)16-32-26)13-24(23)31-15-20-9-11-35(12-10-20)27(36)37-28(2,3)4/h5-8,13,16-18,20H,9-12,15H2,1-4H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).