lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine

C88H90Cl3LiN14O10 — CID 159459771

IUPAClithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.Clc1cnccn1.NC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.Nc1ncnn2c(C3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.O=Cc1ccc(Oc2ccccc2)cc1.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C22H22N6O.C17H14ClN3O.C17H13ClN2O2.C13H10O2.C11H19NO4.C4H3ClN2.C4H9.Li/c23-21-20-19(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-22(28(20)26-14-25-21)16-5-4-12-24-13-16;18-17-16(20-10-11-21-17)15(19)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;18-17-15(19-10-11-20-17)16(21)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;5-4-3-6-1-2-7-4;1-3-4-2;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-11,15H,19H2;1-11,16,21H;1-10H;8H,4-7H2,1-3H3,(H,13,14);1-3H;1,3-4H2,2H3;/q;;;;;;-1;+1
InChIKeyHKSUGJQDQVEGGV-UHFFFAOYSA-N
MW1617.08 g/mol
LogP16.37
Rot. Bonds17

About lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine

lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 159459771) has the molecular formula C88H90Cl3LiN14O10 and a molecular weight of 1617.08 g/mol. Its IUPAC name is lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Namelithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID159459771
Molecular FormulaC88H90Cl3LiN14O10
Molecular Weight1617.08 g/mol
Exact Mass1614.62
IUPAC Namelithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.Clc1cnccn1.NC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.Nc1ncnn2c(C3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.O=Cc1ccc(Oc2ccccc2)cc1.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C22H22N6O.C17H14ClN3O.C17H13ClN2O2.C13H10O2.C11H19NO4.C4H3ClN2.C4H9.Li/c23-21-20-19(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-22(28(20)26-14-25-21)16-5-4-12-24-13-16;18-17-16(20-10-11-21-17)15(19)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;18-17-15(19-10-11-20-17)16(21)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;5-4-3-6-1-2-7-4;1-3-4-2;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-11,15H,19H2;1-11,16,21H;1-10H;8H,4-7H2,1-3H3,(H,13,14);1-3H;1,3-4H2,2H3;/q;;;;;;-1;+1
InChIKeyHKSUGJQDQVEGGV-UHFFFAOYSA-N
XLogP16.37
TPSA325.55 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.08
LogP ≤ 516.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

Lithium;butane;2-chloropyrazine;(4-chloropyrimidin-5-yl)-(4-phenoxyphenyl)methanamine;(4-chloropyrimidin-5-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 157189429
Lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 157640063
Lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;hydrazine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 157845707
tert-butyl N-[(3R)-1-[4-(4-acetylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidin-3-yl]carbamate;4-[1-[(4-methoxyphenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 158723489
Lithium;butane;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;2-chloropyridine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 159394686
Lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 159883227
tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 159976182
Lithium;butane;2-chloro-3-[(4-phenoxyphenyl)methyl]pyrazine;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;1-(4-phenoxyphenyl)-3-piperidin-3-ylimidazo[1,5-a]pyrazin-8-amine
CID 160263927
tert-butyl (3R)-3-[[4-(4-formylphenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 160786287
Lithium;butane;2-chloropyrazine;bis((3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol);1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 160821445
4-[(1-benzylpiperidin-4-yl)amino]-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol;N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-phenylpiperazin-1-yl)-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-phenylpiperazin-1-yl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine;tert-butyl 4-[[4-[(1-benzylpiperidin-4-yl)amino]-2-(4-phenylpiperazin-1-yl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate;1-isocyano-4-phenylpiperazine;methyl 2-amino-4-phenylmethoxybenzoate;7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)-3H-quinazolin-4-one;7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)quinazoline;trihydrochloride
CID 162077088
N-[2-[[5-chloro-3-[[2-chloro-7-[(1R)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-2-pyridinyl]oxy]ethyl]-4-[4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 169835354

Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine (CID 159459771) is lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine is CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.Clc1cnccn1.NC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.Nc1ncnn2c(C3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.O=Cc1ccc(Oc2ccccc2)cc1.OC(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is HKSUGJQDQVEGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C17H14ClN3O.C17H13ClN2O2.C13H10O2.C11H19NO4.C4H3ClN2.C4H9.Li/c23-21-20-19(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-22(28(20)26-14-25-21)16-5-4-12-24-13-16;18-17-16(20-10-11-21-17)15(19)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;18-17-15(19-10-11-20-17)16(21)12-6-8-14(9-7-12)22-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;5-4-3-6-1-2-7-4;1-3-4-2;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-11,15H,19H2;1-11,16,21H;1-10H;8H,4-7H2,1-3H3,(H,13,14);1-3H;1,3-4H2,2H3;/q;;;;;;-1;+1.
What are the key properties of lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine?
lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 1617.08 g/mol, XLogP of 16.37, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;2-chloropyrazine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanamine;(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methanol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;4-phenoxybenzaldehyde;5-(4-phenoxyphenyl)-7-piperidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 159459771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).