(3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

C133H125Cl4F2N23O16S2 — CID 157160926

About (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

(3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (PubChem CID 157160926) has the molecular formula C133H125Cl4F2N23O16S2 and a molecular weight of 2545.55 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.

Molecular Properties

• Compound Name: (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• PubChem CID: 157160926
• Molecular Formula: C133H125Cl4F2N23O16S2
• Molecular Weight: 2545.55 g/mol
• Exact Mass: 2541.78
• IUPAC Name: (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• SMILES: C[C@@H](O)[C@]1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)C1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)[C@]1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(CC5=N[C@@H]6C[C@@H](O)C[C@@H]6O5)cc34)cc2C)cn1.OCC1(CO)COC(Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1
• InChI: InChI=1S/C28H26ClFN4O3.C28H27N5O3.C27H24ClFN4O4.2C25H24ClN5O3S/c1-17(35)28(2)15-31-26(37-28)12-18-6-8-24-22(11-18)27(33-16-32-24)34-21-7-9-25(23(29)13-21)36-14-19-4-3-5-20(30)10-19;1-16-9-19(5-8-25(16)35-21-6-3-17(2)29-14-21)32-28-22-10-18(4-7-23(22)30-15-31-28)11-27-33-24-12-20(34)13-26(24)36-27;28-22-11-20(5-7-24(22)36-12-18-2-1-3-19(29)8-18)32-26-21-9-17(4-6-23(21)30-16-31-26)10-25-33-27(13-34,14-35)15-37-25;2*1-15(32)25(2)13-28-22(34-25)10-16-3-5-20-18(9-16)24(30-14-29-20)31-17-4-6-21(19(26)11-17)33-12-23-27-7-8-35-23/h3-11,13,16-17,35H,12,14-15H2,1-2H3,(H,32,33,34);3-10,14-15,20,24,26,34H,11-13H2,1-2H3,(H,30,31,32);1-9,11,16,34-35H,10,12-15H2,(H,30,31,32);2*3-9,11,14-15,32H,10,12-13H2,1-2H3,(H,29,30,31)/t17-,28-;20-,24-,26+;;15-,25?;15-,25+/m01.01/s1
• InChIKey: AMJDPWSFNSNIEV-XTUBSMPDSA-N
• XLogP: 25.68
• TPSA: 503.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.55
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The IUPAC name of (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (CID 157160926) is (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.

What is the SMILES notation for (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The canonical SMILES for (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is C[C@@H](O)[C@]1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)C1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)[C@]1(C)CN=C(Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(CC5=N[C@@H]6C[C@@H](O)C[C@@H]6O5)cc34)cc2C)cn1.OCC1(CO)COC(Cc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.

What is the InChIKey of (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The InChIKey is AMJDPWSFNSNIEV-XTUBSMPDSA-N. The full InChI is InChI=1S/C28H26ClFN4O3.C28H27N5O3.C27H24ClFN4O4.2C25H24ClN5O3S/c1-17(35)28(2)15-31-26(37-28)12-18-6-8-24-22(11-18)27(33-16-32-24)34-21-7-9-25(23(29)13-21)36-14-19-4-3-5-20(30)10-19;1-16-9-19(5-8-25(16)35-21-6-3-17(2)29-14-21)32-28-22-10-18(4-7-23(22)30-15-31-28)11-27-33-24-12-20(34)13-26(24)36-27;28-22-11-20(5-7-24(22)36-12-18-2-1-3-19(29)8-18)32-26-21-9-17(4-6-23(21)30-16-31-26)10-25-33-27(13-34,14-35)15-37-25;2*1-15(32)25(2)13-28-22(34-25)10-16-3-5-20-18(9-16)24(30-14-29-20)31-17-4-6-21(19(26)11-17)33-12-23-27-7-8-35-23/h3-11,13,16-17,35H,12,14-15H2,1-2H3,(H,32,33,34);3-10,14-15,20,24,26,34H,11-13H2,1-2H3,(H,30,31,32);1-9,11,16,34-35H,10,12-15H2,(H,30,31,32);2*3-9,11,14-15,32H,10,12-13H2,1-2H3,(H,29,30,31)/t17-,28-;20-,24-,26+;;15-,25?;15-,25+/m01.01/s1.

What are the key properties of (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

(3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol has a molecular weight of 2545.55 g/mol, XLogP of 25.68, 39 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1S)-1-[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol;(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]methyl]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 157160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).