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

C116H153BCl3N31O8 — CID 167594931

IUPAC5-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
SMILESC.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2-c2cccc(N3CCCCC3)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)nnc2-c2cccc(N3CCCCC3)c2)CC1.N#Cc1cnc(N)cn1.N#Cc1cnc(Nc2cc(NCC3CCCCC3)c(-c3cccc(N4CCCCC4)c3)nn2)cn1.OB(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C31H39N9O2.C27H32N8.C26H36ClN5O2.C15H22Cl2N4O2.C11H16BNO2.C5H4N4.CH4/c1-31(2,3)42-30(41)40-14-10-22(11-15-40)19-34-26-17-27(36-28-21-33-24(18-32)20-35-28)37-38-29(26)23-8-7-9-25(16-23)39-12-5-4-6-13-39;28-16-22-18-31-26(19-29-22)32-25-15-24(30-17-20-8-3-1-4-9-20)27(34-33-25)21-10-7-11-23(14-21)35-12-5-2-6-13-35;1-26(2,3)34-25(33)32-14-10-19(11-15-32)18-28-22-17-23(27)29-30-24(22)20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17;14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13;6-1-4-2-9-5(7)3-8-4;/h7-9,16-17,20-22H,4-6,10-15,19H2,1-3H3,(H2,34,35,36,37);7,10-11,14-15,18-20H,1-6,8-9,12-13,17H2,(H2,30,31,32,33);7-9,16-17,19H,4-6,10-15,18H2,1-3H3,(H,28,29);8,10H,4-7,9H2,1-3H3,(H,18,19);4-6,9,14-15H,1-3,7-8H2;2-3H,(H2,7,9);1H4
InChIKeyIXXXDCLGVNGSNL-UHFFFAOYSA-N
MW2226.88 g/mol
LogP21.74
Rot. Bonds24

About 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

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 (PubChem CID 167594931) has the molecular formula C116H153BCl3N31O8 and a molecular weight of 2226.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167594931
Molecular FormulaC116H153BCl3N31O8
Molecular Weight2226.88 g/mol
Exact Mass2224.17
IUPAC Name5-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
SMILESC.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2-c2cccc(N3CCCCC3)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)nnc2-c2cccc(N3CCCCC3)c2)CC1.N#Cc1cnc(N)cn1.N#Cc1cnc(Nc2cc(NCC3CCCCC3)c(-c3cccc(N4CCCCC4)c3)nn2)cn1.OB(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C31H39N9O2.C27H32N8.C26H36ClN5O2.C15H22Cl2N4O2.C11H16BNO2.C5H4N4.CH4/c1-31(2,3)42-30(41)40-14-10-22(11-15-40)19-34-26-17-27(36-28-21-33-24(18-32)20-35-28)37-38-29(26)23-8-7-9-25(16-23)39-12-5-4-6-13-39;28-16-22-18-31-26(19-29-22)32-25-15-24(30-17-20-8-3-1-4-9-20)27(34-33-25)21-10-7-11-23(14-21)35-12-5-2-6-13-35;1-26(2,3)34-25(33)32-14-10-19(11-15-32)18-28-22-17-23(27)29-30-24(22)20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17;14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13;6-1-4-2-9-5(7)3-8-4;/h7-9,16-17,20-22H,4-6,10-15,19H2,1-3H3,(H2,34,35,36,37);7,10-11,14-15,18-20H,1-6,8-9,12-13,17H2,(H2,30,31,32,33);7-9,16-17,19H,4-6,10-15,18H2,1-3H3,(H,28,29);8,10H,4-7,9H2,1-3H3,(H,18,19);4-6,9,14-15H,1-3,7-8H2;2-3H,(H2,7,9);1H4
InChIKeyIXXXDCLGVNGSNL-UHFFFAOYSA-N
XLogP21.74
TPSA492.07 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.88
LogP ≤ 521.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 143784518
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-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336
6-chloro-N-methyl-4-(oxan-4-ylmethylamino)pyridazine-3-carboxamide;5-chloropyrazin-2-amine;6-[(5-cyanopyrazin-2-yl)amino]-N-methyl-4-(oxan-4-ylmethylamino)pyridazine-3-carboxamide;methyl 6-chloro-4-(oxan-4-ylmethylamino)pyridazine-3-carboxylate
CID 167685994
5-[[5-(cyclohexylmethylamino)-6-methylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 167633129
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-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 44545754
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2-c2cccc(N3CCCCC3)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Cl)nnc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#N)cn3)nnc2-c2cccc(N3CCCCC3)c2)CC1.N#Cc1cnc(N)cn1.N#Cc1cnc(Nc2cc(NCC3CCCCC3)c(-c3cccc(N4CCCCC4)c3)nn2)cn1.OB(O)c1cccc(N2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is IXXXDCLGVNGSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2.C27H32N8.C26H36ClN5O2.C15H22Cl2N4O2.C11H16BNO2.C5H4N4.CH4/c1-31(2,3)42-30(41)40-14-10-22(11-15-40)19-34-26-17-27(36-28-21-33-24(18-32)20-35-28)37-38-29(26)23-8-7-9-25(16-23)39-12-5-4-6-13-39;28-16-22-18-31-26(19-29-22)32-25-15-24(30-17-20-8-3-1-4-9-20)27(34-33-25)21-10-7-11-23(14-21)35-12-5-2-6-13-35;1-26(2,3)34-25(33)32-14-10-19(11-15-32)18-28-22-17-23(27)29-30-24(22)20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-15(2,3)23-14(22)21-6-4-10(5-7-21)9-18-11-8-12(16)19-20-13(11)17;14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13;6-1-4-2-9-5(7)3-8-4;/h7-9,16-17,20-22H,4-6,10-15,19H2,1-3H3,(H2,34,35,36,37);7,10-11,14-15,18-20H,1-6,8-9,12-13,17H2,(H2,30,31,32,33);7-9,16-17,19H,4-6,10-15,18H2,1-3H3,(H,28,29);8,10H,4-7,9H2,1-3H3,(H,18,19);4-6,9,14-15H,1-3,7-8H2;2-3H,(H2,7,9);1H4.
What are the key properties of 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?
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 has a molecular weight of 2226.88 g/mol, XLogP of 21.74, 24 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167594931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).