tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

C28H34N8O4 — CID 71022175

IUPACtert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccn(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C28H34N8O4/c1-5-39-26(37)20-8-10-35(18-20)23-15-33-24(34-25-16-30-21(12-29)14-32-25)11-22(23)31-13-19-7-6-9-36(17-19)27(38)40-28(2,3)4/h8,10-11,14-16,18-19H,5-7,9,13,17H2,1-4H3,(H2,31,32,33,34)
InChIKeyWVZIDVYCMBDFBJ-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71022175) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID71022175
Molecular FormulaC28H34N8O4
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Nametert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccn(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C28H34N8O4/c1-5-39-26(37)20-8-10-35(18-20)23-15-33-24(34-25-16-30-21(12-29)14-32-25)11-22(23)31-13-19-7-6-9-36(17-19)27(38)40-28(2,3)4/h8,10-11,14-16,18-19H,5-7,9,13,17H2,1-4H3,(H2,31,32,33,34)
InChIKeyWVZIDVYCMBDFBJ-UHFFFAOYSA-N
XLogP4.51
TPSA147.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[[5-(3-formylpyrrol-1-yl)-2-[(5-isocyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613395
3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
CID 66745466
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 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 71022175) is tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is CCOC(=O)c1ccn(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is WVZIDVYCMBDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-5-39-26(37)20-8-10-35(18-20)23-15-33-24(34-25-16-30-21(12-29)14-32-25)11-22(23)31-13-19-7-6-9-36(17-19)27(38)40-28(2,3)4/h8,10-11,14-16,18-19H,5-7,9,13,17H2,1-4H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71022175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).