(3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

C128H120Cl4F2N28O16S2 — CID 159641623

About (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (PubChem CID 159641623) has the molecular formula C128H120Cl4F2N28O16S2 and a molecular weight of 2550.49 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• PubChem CID: 159641623
• Molecular Formula: C128H120Cl4F2N28O16S2
• Molecular Weight: 2550.49 g/mol
• Exact Mass: 2546.76
• IUPAC Name: (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• SMILES: C[C@@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)C1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC5=N[C@@H]6C[C@@H](O)C[C@@H]6O5)cc34)cc2C)cn1.OCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1
• InChI: InChI=1S/C27H25ClFN5O3.C27H26N6O3.C26H23ClFN5O4.2C24H23ClN6O3S/c1-16(35)27(2)14-30-26(37-27)34-19-6-8-23-21(11-19)25(32-15-31-23)33-20-7-9-24(22(28)12-20)36-13-17-4-3-5-18(29)10-17;1-15-9-17(5-8-24(15)35-20-6-3-16(2)28-13-20)31-26-21-10-18(4-7-22(21)29-14-30-26)32-27-33-23-11-19(34)12-25(23)36-27;27-21-10-19(5-7-23(21)36-11-16-2-1-3-17(28)8-16)31-24-20-9-18(4-6-22(20)29-15-30-24)32-25-33-26(12-34,13-35)14-37-25;2*1-14(32)24(2)12-27-23(34-24)31-15-3-5-19-17(9-15)22(29-13-28-19)30-16-4-6-20(18(25)10-16)33-11-21-26-7-8-35-21/h3-12,15-16,35H,13-14H2,1-2H3,(H,30,34)(H,31,32,33);3-10,13-14,19,23,25,34H,11-12H2,1-2H3,(H,32,33)(H,29,30,31);1-10,15,34-35H,11-14H2,(H,32,33)(H,29,30,31);2*3-10,13-14,32H,11-12H2,1-2H3,(H,27,31)(H,28,29,30)/t16-,27-;19-,23-,25+;;14-,24?;14-,24+/m01.01/s1
• InChIKey: MQKRZXXLNQJCKY-HEHAGOHHSA-N
• XLogP: 24.82
• TPSA: 563.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 34
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2550.49
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (CID 159641623) is (3aR,5R,6aS)-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is C[C@@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)C1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.C[C@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC5=N[C@@H]6C[C@@H](O)C[C@@H]6O5)cc34)cc2C)cn1.OCC1(CO)COC(Nc2ccc3ncnc(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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The InChIKey is MQKRZXXLNQJCKY-HEHAGOHHSA-N. The full InChI is InChI=1S/C27H25ClFN5O3.C27H26N6O3.C26H23ClFN5O4.2C24H23ClN6O3S/c1-16(35)27(2)14-30-26(37-27)34-19-6-8-23-21(11-19)25(32-15-31-23)33-20-7-9-24(22(28)12-20)36-13-17-4-3-5-18(29)10-17;1-15-9-17(5-8-24(15)35-20-6-3-16(2)28-13-20)31-26-21-10-18(4-7-22(21)29-14-30-26)32-27-33-23-11-19(34)12-25(23)36-27;27-21-10-19(5-7-23(21)36-11-16-2-1-3-17(28)8-16)31-24-20-9-18(4-6-22(20)29-15-30-24)32-25-33-26(12-34,13-35)14-37-25;2*1-14(32)24(2)12-27-23(34-24)31-15-3-5-19-17(9-15)22(29-13-28-19)30-16-4-6-20(18(25)10-16)33-11-21-26-7-8-35-21/h3-12,15-16,35H,13-14H2,1-2H3,(H,30,34)(H,31,32,33);3-10,13-14,19,23,25,34H,11-12H2,1-2H3,(H,32,33)(H,29,30,31);1-10,15,34-35H,11-14H2,(H,32,33)(H,29,30,31);2*3-10,13-14,32H,11-12H2,1-2H3,(H,27,31)(H,28,29,30)/t16-,27-;19-,23-,25+;;14-,24?;14-,24+/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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol has a molecular weight of 2550.49 g/mol, XLogP of 24.82, 34 rotatable bonds, 16 hydrogen bond donors, and 46 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]amino]-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]amino]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(1S)-1-[(5S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-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]amino]-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]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 159641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).