(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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

C131H115Cl5F4N22O14S — CID 157387843

About (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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

(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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 (PubChem CID 157387843) has the molecular formula C131H115Cl5F4N22O14S and a molecular weight of 2506.82 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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.

Molecular Properties

• Compound Name: (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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
• PubChem CID: 157387843
• Molecular Formula: C131H115Cl5F4N22O14S
• Molecular Weight: 2506.82 g/mol
• Exact Mass: 2502.71
• IUPAC Name: (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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
• SMILES: C[C@@H](O)[C@H]1COC(Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5F)c(Cl)c4)c3c2)=N1.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.Fc1cncc(COc2ccc(Nc3ncnc4ccc(CC5=NCCO5)cc34)cc2Cl)c1.O[C@H]1C[C@@H]2OC(Cc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1
• InChI: InChI=1S/C28H24ClFN4O3.C28H26ClFN4O3.C26H22ClFN4O3.C25H24ClN5O3S.C24H19ClFN5O2/c29-22-11-19(5-7-25(22)36-14-17-2-1-3-18(30)8-17)33-28-21-9-16(4-6-23(21)31-15-32-28)10-27-34-24-12-20(35)13-26(24)37-27;1-17(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;1-15(33)22-13-34-25(32-22)11-16-6-8-21-18(10-16)26(30-14-29-21)31-17-7-9-23(19(27)12-17)35-24-5-3-2-4-20(24)28;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;25-20-10-18(2-4-22(20)33-13-16-7-17(26)12-27-11-16)31-24-19-8-15(9-23-28-5-6-32-23)1-3-21(19)29-14-30-24/h1-9,11,15,20,24,26,35H,10,12-14H2,(H,31,32,33);3-11,13,16-17,35H,12,14-15H2,1-2H3,(H,32,33,34);2-10,12,14-15,22,33H,11,13H2,1H3,(H,29,30,31);3-9,11,14-15,32H,10,12-13H2,1-2H3,(H,29,30,31);1-4,7-8,10-12,14H,5-6,9,13H2,(H,29,30,31)/t20-,24-,26+;17-,28-;15-,22-;15-,25?;/m1010./s1
• InChIKey: BLQHRQRNOMHZQH-YTOJAOEGSA-N
• XLogP: 27.43
• TPSA: 449.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.82
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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?

The IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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 (CID 157387843) is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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.

What is the SMILES notation for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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?

The canonical SMILES for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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 is C[C@@H](O)[C@H]1COC(Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5F)c(Cl)c4)c3c2)=N1.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.Fc1cncc(COc2ccc(Nc3ncnc4ccc(CC5=NCCO5)cc34)cc2Cl)c1.O[C@H]1C[C@@H]2OC(Cc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1.

What is the InChIKey of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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?

The InChIKey is BLQHRQRNOMHZQH-YTOJAOEGSA-N. The full InChI is InChI=1S/C28H24ClFN4O3.C28H26ClFN4O3.C26H22ClFN4O3.C25H24ClN5O3S.C24H19ClFN5O2/c29-22-11-19(5-7-25(22)36-14-17-2-1-3-18(30)8-17)33-28-21-9-16(4-6-23(21)31-15-32-28)10-27-34-24-12-20(35)13-26(24)37-27;1-17(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;1-15(33)22-13-34-25(32-22)11-16-6-8-21-18(10-16)26(30-14-29-21)31-17-7-9-23(19(27)12-17)35-24-5-3-2-4-20(24)28;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;25-20-10-18(2-4-22(20)33-13-16-7-17(26)12-27-11-16)31-24-19-8-15(9-23-28-5-6-32-23)1-3-21(19)29-14-30-24/h1-9,11,15,20,24,26,35H,10,12-14H2,(H,31,32,33);3-11,13,16-17,35H,12,14-15H2,1-2H3,(H,32,33,34);2-10,12,14-15,22,33H,11,13H2,1H3,(H,29,30,31);3-9,11,14-15,32H,10,12-13H2,1-2H3,(H,29,30,31);1-4,7-8,10-12,14H,5-6,9,13H2,(H,29,30,31)/t20-,24-,26+;17-,28-;15-,22-;15-,25?;/m1010./s1.

What are the key properties of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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?

(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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 has a molecular weight of 2506.82 g/mol, XLogP of 27.43, 37 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(1R)-1-[(4R)-2-[[4-[3-chloro-4-(2-fluorophenoxy)anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;(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 is sourced from PubChem (CID 157387843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).