(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine

C128H110Cl5F4N27O14 — CID 158526799

IUPAC(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESC[C@@H](O)[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(Oc5ccccc5F)c(Cl)c4)c3c2)=N1.C[C@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Fc1cncc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C27H23ClFN5O3.C27H25ClFN5O3.C26H23ClN6O3.C25H21ClFN5O3.C23H18ClFN6O2/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27;1-16(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;27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26;1-14(33)21-12-34-25(32-21)31-15-6-8-20-17(10-15)24(29-13-28-20)30-16-7-9-22(18(26)11-16)35-23-5-3-2-4-19(23)27;24-19-9-17(2-4-21(19)33-12-14-7-15(25)11-26-10-14)30-22-18-8-16(31-23-27-5-6-32-23)1-3-20(18)28-13-29-22/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32);3-12,15-16,35H,13-14H2,1-2H3,(H,30,34)(H,31,32,33);1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31);2-11,13-14,21,33H,12H2,1H3,(H,31,32)(H,28,29,30);1-4,7-11,13H,5-6,12H2,(H,27,31)(H,28,29,30)/t19-,23-,25+;16-,27-;18-,22-,24+;14-,21-;/m1011./s1
InChIKeyHMWNVNQAPFXTQV-FWPQWCTJSA-N
MW2503.72 g/mol
LogP26.25
Rot. Bonds31

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

(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 158526799) has the molecular formula C128H110Cl5F4N27O14 and a molecular weight of 2503.72 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID158526799
Molecular FormulaC128H110Cl5F4N27O14
Molecular Weight2503.72 g/mol
Exact Mass2499.71
IUPAC Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESC[C@@H](O)[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(Oc5ccccc5F)c(Cl)c4)c3c2)=N1.C[C@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Fc1cncc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C27H23ClFN5O3.C27H25ClFN5O3.C26H23ClN6O3.C25H21ClFN5O3.C23H18ClFN6O2/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27;1-16(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;27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26;1-14(33)21-12-34-25(32-21)31-15-6-8-20-17(10-15)24(29-13-28-20)30-16-7-9-22(18(26)11-16)35-23-5-3-2-4-19(23)27;24-19-9-17(2-4-21(19)33-12-14-7-15(25)11-26-10-14)30-22-18-8-16(31-23-27-5-6-32-23)1-3-20(18)28-13-29-22/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32);3-12,15-16,35H,13-14H2,1-2H3,(H,30,34)(H,31,32,33);1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31);2-11,13-14,21,33H,12H2,1H3,(H,31,32)(H,28,29,30);1-4,7-11,13H,5-6,12H2,(H,27,31)(H,28,29,30)/t19-,23-,25+;16-,27-;18-,22-,24+;14-,21-;/m1011./s1
InChIKeyHMWNVNQAPFXTQV-FWPQWCTJSA-N
XLogP26.25
TPSA510.00 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002503.72
LogP ≤ 526.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Analyze (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
CID 59835184
(3aR,5R,6aS)-2-[[4-[3-chloro-4-(4-fluorophenoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
CID 89805994
(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
CID 59835130
(1R)-1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 59835194
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 67433874
(1R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 67433876
1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 70790309
(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
N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]quinazolin-4-amine;N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-[(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]quinazolin-4-amine;N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine;N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine;6-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;6-[[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 157283549
2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]methanol;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[[(4S,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine;6-[[(4S,5S)-4,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 157387173
(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
6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-ylmethyl)quinazolin-4-amine;N-[3-chloro-4-[(3-methylphenyl)methoxy]phenyl]-6-(4,5-dihydro-1,3-oxazol-2-ylmethyl)quinazolin-4-amine;6-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-ylmethyl)-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 157459240

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 158526799) is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.
What is the SMILES notation for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The canonical SMILES for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is C[C@@H](O)[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(Oc5ccccc5F)c(Cl)c4)c3c2)=N1.C[C@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.Fc1cncc(COc2ccc(Nc3ncnc4ccc(NC5=NCCO5)cc34)cc2Cl)c1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1.O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6ccccn6)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]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is HMWNVNQAPFXTQV-FWPQWCTJSA-N. The full InChI is InChI=1S/C27H23ClFN5O3.C27H25ClFN5O3.C26H23ClN6O3.C25H21ClFN5O3.C23H18ClFN6O2/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27;1-16(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;27-20-10-16(5-7-23(20)35-13-17-3-1-2-8-28-17)31-25-19-9-15(4-6-21(19)29-14-30-25)32-26-33-22-11-18(34)12-24(22)36-26;1-14(33)21-12-34-25(32-21)31-15-6-8-20-17(10-15)24(29-13-28-20)30-16-7-9-22(18(26)11-16)35-23-5-3-2-4-19(23)27;24-19-9-17(2-4-21(19)33-12-14-7-15(25)11-26-10-14)30-22-18-8-16(31-23-27-5-6-32-23)1-3-20(18)28-13-29-22/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32);3-12,15-16,35H,13-14H2,1-2H3,(H,30,34)(H,31,32,33);1-10,14,18,22,24,34H,11-13H2,(H,32,33)(H,29,30,31);2-11,13-14,21,33H,12H2,1H3,(H,31,32)(H,28,29,30);1-4,7-11,13H,5-6,12H2,(H,27,31)(H,28,29,30)/t19-,23-,25+;16-,27-;18-,22-,24+;14-,21-;/m1011./s1.
What are the key properties of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 2503.72 g/mol, XLogP of 26.25, 31 rotatable bonds, 14 hydrogen bond donors, and 41 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]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol;(3aR,5R,6aS)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-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]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;(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;4-N-[3-chloro-4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 158526799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).