[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol

C115H99Br3FN27O9S — CID 158974753

IUPAC[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol
SMILESBrc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1.Brc1cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2cc1OCc1cccnc1.C#Cc1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1ccc(NCCO)nc1.CN1CCC(Oc2cc3nc(Nc4ccccc4)ncc3cc2-c2nc(CO)cs2)CC1.NC(=O)c1cccc(Nc2ncc3cc(Br)c(OCc4cccnc4)cc3n2)c1
InChIInChI=1S/C24H22BrN5O2.C24H20FN5O2.C24H25N5O2S.C22H16BrN7O.C21H16BrN5O2/c25-21-11-18-15-27-24(28-19-4-1-5-20(12-19)30-7-9-31-10-8-30)29-22(18)13-23(21)32-16-17-3-2-6-26-14-17;1-2-17-10-18-14-28-24(29-20-5-3-4-19(25)11-20)30-21(18)12-22(17)32-15-16-6-7-23(27-13-16)26-8-9-31;1-29-9-7-19(8-10-29)31-22-12-21-16(11-20(22)23-26-18(14-30)15-32-23)13-25-24(28-21)27-17-5-3-2-4-6-17;23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15;22-17-8-15-11-25-21(26-16-5-1-4-14(7-16)20(23)28)27-18(15)9-19(17)29-12-13-3-2-6-24-10-13/h1-6,11-15H,7-10,16H2,(H,27,28,29);1,3-7,10-14,31H,8-9,15H2,(H,26,27)(H,28,29,30);2-6,11-13,15,19,30H,7-10,14H2,1H3,(H,25,27,28);1-11,13-14H,12H2,(H,26,28,29);1-11H,12H2,(H2,23,28)(H,25,26,27)
InChIKeyJOGFPRSWVNYUFB-UHFFFAOYSA-N
MW2294.01 g/mol
LogP22.18
Rot. Bonds32

About [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol

[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol (PubChem CID 158974753) has the molecular formula C115H99Br3FN27O9S and a molecular weight of 2294.01 g/mol. Its IUPAC name is [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol
PubChem CID158974753
Molecular FormulaC115H99Br3FN27O9S
Molecular Weight2294.01 g/mol
Exact Mass2289.54
IUPAC Name[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol
SMILESBrc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1.Brc1cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2cc1OCc1cccnc1.C#Cc1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1ccc(NCCO)nc1.CN1CCC(Oc2cc3nc(Nc4ccccc4)ncc3cc2-c2nc(CO)cs2)CC1.NC(=O)c1cccc(Nc2ncc3cc(Br)c(OCc4cccnc4)cc3n2)c1
InChIInChI=1S/C24H22BrN5O2.C24H20FN5O2.C24H25N5O2S.C22H16BrN7O.C21H16BrN5O2/c25-21-11-18-15-27-24(28-19-4-1-5-20(12-19)30-7-9-31-10-8-30)29-22(18)13-23(21)32-16-17-3-2-6-26-14-17;1-2-17-10-18-14-28-24(29-20-5-3-4-19(25)11-20)30-21(18)12-22(17)32-15-16-6-7-23(27-13-16)26-8-9-31;1-29-9-7-19(8-10-29)31-22-12-21-16(11-20(22)23-26-18(14-30)15-32-23)13-25-24(28-21)27-17-5-3-2-4-6-17;23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15;22-17-8-15-11-25-21(26-16-5-1-4-14(7-16)20(23)28)27-18(15)9-19(17)29-12-13-3-2-6-24-10-13/h1-6,11-15H,7-10,16H2,(H,27,28,29);1,3-7,10-14,31H,8-9,15H2,(H,26,27)(H,28,29,30);2-6,11-13,15,19,30H,7-10,14H2,1H3,(H,25,27,28);1-11,13-14H,12H2,(H,26,28,29);1-11H,12H2,(H2,23,28)(H,25,26,27)
InChIKeyJOGFPRSWVNYUFB-UHFFFAOYSA-N
XLogP22.18
TPSA441.65 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002294.01
LogP ≤ 522.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol?
The IUPAC name of [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol (CID 158974753) is [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol is Brc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1.Brc1cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2cc1OCc1cccnc1.C#Cc1cc2cnc(Nc3cccc(F)c3)nc2cc1OCc1ccc(NCCO)nc1.CN1CCC(Oc2cc3nc(Nc4ccccc4)ncc3cc2-c2nc(CO)cs2)CC1.NC(=O)c1cccc(Nc2ncc3cc(Br)c(OCc4cccnc4)cc3n2)c1.
What is the InChIKey of [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol?
The InChIKey is JOGFPRSWVNYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2.C24H20FN5O2.C24H25N5O2S.C22H16BrN7O.C21H16BrN5O2/c25-21-11-18-15-27-24(28-19-4-1-5-20(12-19)30-7-9-31-10-8-30)29-22(18)13-23(21)32-16-17-3-2-6-26-14-17;1-2-17-10-18-14-28-24(29-20-5-3-4-19(25)11-20)30-21(18)12-22(17)32-15-16-6-7-23(27-13-16)26-8-9-31;1-29-9-7-19(8-10-29)31-22-12-21-16(11-20(22)23-26-18(14-30)15-32-23)13-25-24(28-21)27-17-5-3-2-4-6-17;23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15;22-17-8-15-11-25-21(26-16-5-1-4-14(7-16)20(23)28)27-18(15)9-19(17)29-12-13-3-2-6-24-10-13/h1-6,11-15H,7-10,16H2,(H,27,28,29);1,3-7,10-14,31H,8-9,15H2,(H,26,27)(H,28,29,30);2-6,11-13,15,19,30H,7-10,14H2,1H3,(H,25,27,28);1-11,13-14H,12H2,(H,26,28,29);1-11H,12H2,(H2,23,28)(H,25,26,27).
What are the key properties of [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol?
[2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol has a molecular weight of 2294.01 g/mol, XLogP of 22.18, 32 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-anilino-7-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-1,3-thiazol-4-yl]methanol;6-bromo-N-(3-morpholin-4-ylphenyl)-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;3-[[6-bromo-7-(pyridin-3-ylmethoxy)quinazolin-2-yl]amino]benzamide;6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;2-[[5-[[6-ethynyl-2-(3-fluoroanilino)quinazolin-7-yl]oxymethyl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 158974753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).