N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride

C116H145BBrClN15O13Pd- — CID 158257960

IUPACN-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride
SMILESBrc1cccnc1OC1CC(Nc2ccc3ccccc3n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CO.Cl.[CH3-].[Pd].c1cnc(OC2CC(Nc3ccc4ccccc4n3)C2)c(C2CCCCC2)c1
InChIInChI=1S/C28H34N4O3.C28H32N4O3.C24H27N3O.C18H16BrN3O.C16H28BNO4.CH4O.CH3.ClH.Pd/c2*1-28(2,3)35-27(33)32-15-12-19(13-16-32)23-8-6-14-29-26(23)34-22-17-21(18-22)30-25-11-10-20-7-4-5-9-24(20)31-25;1-2-7-17(8-3-1)21-10-6-14-25-24(21)28-20-15-19(16-20)26-23-13-12-18-9-4-5-11-22(18)27-23;19-15-5-3-9-20-18(15)23-14-10-13(11-14)21-17-8-7-12-4-1-2-6-16(12)22-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2;;;/h4-11,14,19,21-22H,12-13,15-18H2,1-3H3,(H,30,31);4-12,14,21-22H,13,15-18H2,1-3H3,(H,30,31);4-6,9-14,17,19-20H,1-3,7-8,15-16H2,(H,26,27);1-9,13-14H,10-11H2,(H,21,22);8H,9-11H2,1-7H3;2H,1H3;1H3;1H;/q;;;;;;-1;;
InChIKeyUEKCREBQQGGZOG-UHFFFAOYSA-N
MW2190.12 g/mol
LogP25.22
Rot. Bonds20

About N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride

N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride (PubChem CID 158257960) has the molecular formula C116H145BBrClN15O13Pd- and a molecular weight of 2190.12 g/mol. Its IUPAC name is N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride
PubChem CID158257960
Molecular FormulaC116H145BBrClN15O13Pd-
Molecular Weight2190.12 g/mol
Exact Mass2186.92
IUPAC NameN-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride
SMILESBrc1cccnc1OC1CC(Nc2ccc3ccccc3n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CO.Cl.[CH3-].[Pd].c1cnc(OC2CC(Nc3ccc4ccccc4n3)C2)c(C2CCCCC2)c1
InChIInChI=1S/C28H34N4O3.C28H32N4O3.C24H27N3O.C18H16BrN3O.C16H28BNO4.CH4O.CH3.ClH.Pd/c2*1-28(2,3)35-27(33)32-15-12-19(13-16-32)23-8-6-14-29-26(23)34-22-17-21(18-22)30-25-11-10-20-7-4-5-9-24(20)31-25;1-2-7-17(8-3-1)21-10-6-14-25-24(21)28-20-15-19(16-20)26-23-13-12-18-9-4-5-11-22(18)27-23;19-15-5-3-9-20-18(15)23-14-10-13(11-14)21-17-8-7-12-4-1-2-6-16(12)22-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2;;;/h4-11,14,19,21-22H,12-13,15-18H2,1-3H3,(H,30,31);4-12,14,21-22H,13,15-18H2,1-3H3,(H,30,31);4-6,9-14,17,19-20H,1-3,7-8,15-16H2,(H,26,27);1-9,13-14H,10-11H2,(H,21,22);8H,9-11H2,1-7H3;2H,1H3;1H3;1H;/q;;;;;;-1;;
InChIKeyUEKCREBQQGGZOG-UHFFFAOYSA-N
XLogP25.22
TPSA315.47 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.12
LogP ≤ 525.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride?
The IUPAC name of N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride (CID 158257960) is N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride.
What is the SMILES notation for N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride?
The canonical SMILES for N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride is Brc1cccnc1OC1CC(Nc2ccc3ccccc3n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2OC2CC(Nc3ccc4ccccc4n3)C2)CC1.CO.Cl.[CH3-].[Pd].c1cnc(OC2CC(Nc3ccc4ccccc4n3)C2)c(C2CCCCC2)c1.
What is the InChIKey of N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride?
The InChIKey is UEKCREBQQGGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3.C28H32N4O3.C24H27N3O.C18H16BrN3O.C16H28BNO4.CH4O.CH3.ClH.Pd/c2*1-28(2,3)35-27(33)32-15-12-19(13-16-32)23-8-6-14-29-26(23)34-22-17-21(18-22)30-25-11-10-20-7-4-5-9-24(20)31-25;1-2-7-17(8-3-1)21-10-6-14-25-24(21)28-20-15-19(16-20)26-23-13-12-18-9-4-5-11-22(18)27-23;19-15-5-3-9-20-18(15)23-14-10-13(11-14)21-17-8-7-12-4-1-2-6-16(12)22-17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2;;;/h4-11,14,19,21-22H,12-13,15-18H2,1-3H3,(H,30,31);4-12,14,21-22H,13,15-18H2,1-3H3,(H,30,31);4-6,9-14,17,19-20H,1-3,7-8,15-16H2,(H,26,27);1-9,13-14H,10-11H2,(H,21,22);8H,9-11H2,1-7H3;2H,1H3;1H3;1H;/q;;;;;;-1;;.
What are the key properties of N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride?
N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride has a molecular weight of 2190.12 g/mol, XLogP of 25.22, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]quinolin-2-amine;methanol;palladium;hydrochloride is sourced from PubChem (CID 158257960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).