tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C60H64BF5N10O9S — CID 160909900

IUPACtert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2OS(=O)(=O)C(F)(F)F)CC1.CC1(C)OB(c2cccnc2)OC1(C)C.Fc1cccc(Nc2ncc3cc(-c4cccnc4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C25H26F4N4O6S.C24H22FN5O.C11H16BNO2/c1-24(2,3)38-23(34)33-9-7-18(8-10-33)37-20-13-19-15(11-21(20)39-40(35,36)25(27,28)29)14-30-22(32-19)31-17-6-4-5-16(26)12-17;25-18-4-1-5-19(12-18)29-24-28-15-17-11-21(16-3-2-8-27-14-16)23(13-22(17)30-24)31-20-6-9-26-10-7-20;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h4-6,11-14,18H,7-10H2,1-3H3,(H,30,31,32);1-5,8,11-15,20,26H,6-7,9-10H2,(H,28,29,30);5-8H,1-4H3
InChIKeySQQGNKQGCMVPHR-UHFFFAOYSA-N
MW1207.10 g/mol
LogP11.61
Rot. Bonds12

About tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 160909900) has the molecular formula C60H64BF5N10O9S and a molecular weight of 1207.10 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID160909900
Molecular FormulaC60H64BF5N10O9S
Molecular Weight1207.10 g/mol
Exact Mass1206.46
IUPAC Nametert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2OS(=O)(=O)C(F)(F)F)CC1.CC1(C)OB(c2cccnc2)OC1(C)C.Fc1cccc(Nc2ncc3cc(-c4cccnc4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C25H26F4N4O6S.C24H22FN5O.C11H16BNO2/c1-24(2,3)38-23(34)33-9-7-18(8-10-33)37-20-13-19-15(11-21(20)39-40(35,36)25(27,28)29)14-30-22(32-19)31-17-6-4-5-16(26)12-17;25-18-4-1-5-19(12-18)29-24-28-15-17-11-21(16-3-2-8-27-14-16)23(13-22(17)30-24)31-20-6-9-26-10-7-20;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h4-6,11-14,18H,7-10H2,1-3H3,(H,30,31,32);1-5,8,11-15,20,26H,6-7,9-10H2,(H,28,29,30);5-8H,1-4H3
InChIKeySQQGNKQGCMVPHR-UHFFFAOYSA-N
XLogP11.61
TPSA223.26 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.10
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate
CID 67194706
2-(3-fluoroanilino)-N-(2-hydroxyethyl)-7-piperidin-4-yloxyquinazoline-6-carboxamide
CID 59325283
N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 163986154
tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 59325273
tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate
CID 142561796
3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-bromo-6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazine;tert-butyl 4-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;(1R)-1-(3-fluorophenyl)ethanol;6-[(1R)-1-(3-fluorophenyl)ethoxy]-3-(4-piperidin-4-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 159997554
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
N-(3-fluorophenyl)-7-piperazin-1-yloxy-6-pyridin-2-ylquinazolin-2-amine
CID 59325534
tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167370413
5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 159001500
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 160909900) is tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2OS(=O)(=O)C(F)(F)F)CC1.CC1(C)OB(c2cccnc2)OC1(C)C.Fc1cccc(Nc2ncc3cc(-c4cccnc4)c(OC4CCNCC4)cc3n2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is SQQGNKQGCMVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O6S.C24H22FN5O.C11H16BNO2/c1-24(2,3)38-23(34)33-9-7-18(8-10-33)37-20-13-19-15(11-21(20)39-40(35,36)25(27,28)29)14-30-22(32-19)31-17-6-4-5-16(26)12-17;25-18-4-1-5-19(12-18)29-24-28-15-17-11-21(16-3-2-8-27-14-16)23(13-22(17)30-24)31-20-6-9-26-10-7-20;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h4-6,11-14,18H,7-10H2,1-3H3,(H,30,31,32);1-5,8,11-15,20,26H,6-7,9-10H2,(H,28,29,30);5-8H,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1207.10 g/mol, XLogP of 11.61, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 160909900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).