[2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine

C126H112Cl5F4N27O21P2S — CID 158879826

About [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine

[2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 158879826) has the molecular formula C126H112Cl5F4N27O21P2S and a molecular weight of 2687.72 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
• PubChem CID: 158879826
• Molecular Formula: C126H112Cl5F4N27O21P2S
• Molecular Weight: 2687.72 g/mol
• Exact Mass: 2683.61
• IUPAC Name: [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine
• SMILES: CN(C)CC(=O)OC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.Clc1cc(Nc2ncnc3ccc(NC4=NCCO4)cc23)ccc1OCc1nccs1.O=P(O)(O)OCC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.O=P(O)(O)OC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.OCC1CN=C(Nc2ccc3ncnc(Nc4ccc(COc5cccc(F)c5)c(Cl)c4)c3c2)O1
• InChI: InChI=1S/C29H28ClFN6O4.C26H24ClFN5O6P.C25H22ClFN5O6P.C25H21ClFN5O3.C21H17ClN6O2S/c1-37(2)13-27(38)40-15-22-16-41-29(36-22)35-20-6-8-25-23(11-20)28(33-17-32-25)34-21-7-9-26(24(30)12-21)39-14-18-4-3-5-19(31)10-18;27-22-12-19(5-7-24(22)37-13-16-2-1-3-17(28)10-16)31-25-21-11-18(4-6-23(21)29-15-30-25)32-26-33-20(14-38-26)8-9-39-40(34,35)36;26-21-10-18(5-7-23(21)36-11-15-2-1-3-16(27)8-15)30-24-20-9-17(4-6-22(20)28-14-29-24)31-25-32-19(12-37-25)13-38-39(33,34)35;26-22-10-18(5-4-15(22)13-34-19-3-1-2-16(27)8-19)31-24-21-9-17(6-7-23(21)29-14-30-24)32-25-28-11-20(12-33)35-25;22-16-10-14(2-4-18(16)30-11-19-23-6-8-31-19)27-20-15-9-13(28-21-24-5-7-29-21)1-3-17(15)25-12-26-20/h3-12,17,22H,13-16H2,1-2H3,(H,35,36)(H,32,33,34);1-7,10-12,15,20H,8-9,13-14H2,(H,32,33)(H,29,30,31)(H2,34,35,36);1-10,14,19H,11-13H2,(H,31,32)(H,28,29,30)(H2,33,34,35);1-10,14,20,33H,11-13H2,(H,28,32)(H,29,30,31);1-4,6,8-10,12H,5,7,11H2,(H,24,28)(H,25,26,27)/t22-;20-;19-;;/m001../s1
• InChIKey: JCWWHIZELMNMTK-DNQJXFCVSA-N
• XLogP: 25.21
• TPSA: 599.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2687.72
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?

The IUPAC name of [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 158879826) is [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

What is the SMILES notation for [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?

The canonical SMILES for [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is CN(C)CC(=O)OC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.Clc1cc(Nc2ncnc3ccc(NC4=NCCO4)cc23)ccc1OCc1nccs1.O=P(O)(O)OCC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.O=P(O)(O)OC[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)=N1.OCC1CN=C(Nc2ccc3ncnc(Nc4ccc(COc5cccc(F)c5)c(Cl)c4)c3c2)O1.

What is the InChIKey of [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?

The InChIKey is JCWWHIZELMNMTK-DNQJXFCVSA-N. The full InChI is InChI=1S/C29H28ClFN6O4.C26H24ClFN5O6P.C25H22ClFN5O6P.C25H21ClFN5O3.C21H17ClN6O2S/c1-37(2)13-27(38)40-15-22-16-41-29(36-22)35-20-6-8-25-23(11-20)28(33-17-32-25)34-21-7-9-26(24(30)12-21)39-14-18-4-3-5-19(31)10-18;27-22-12-19(5-7-24(22)37-13-16-2-1-3-17(28)10-16)31-25-21-11-18(4-6-23(21)29-15-30-25)32-26-33-20(14-38-26)8-9-39-40(34,35)36;26-21-10-18(5-7-23(21)36-11-15-2-1-3-16(27)8-15)30-24-20-9-17(4-6-22(20)28-14-29-24)31-25-32-19(12-37-25)13-38-39(33,34)35;26-22-10-18(5-4-15(22)13-34-19-3-1-2-16(27)8-19)31-24-21-9-17(6-7-23(21)29-14-30-24)32-25-28-11-20(12-33)35-25;22-16-10-14(2-4-18(16)30-11-19-23-6-8-31-19)27-20-15-9-13(28-21-24-5-7-29-21)1-3-17(15)25-12-26-20/h3-12,17,22H,13-16H2,1-2H3,(H,35,36)(H,32,33,34);1-7,10-12,15,20H,8-9,13-14H2,(H,32,33)(H,29,30,31)(H2,34,35,36);1-10,14,19H,11-13H2,(H,31,32)(H,28,29,30)(H2,33,34,35);1-10,14,20,33H,11-13H2,(H,28,32)(H,29,30,31);1-4,6,8-10,12H,5,7,11H2,(H,24,28)(H,25,26,27)/t22-;20-;19-;;/m001../s1.

What are the key properties of [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine?

[2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 2687.72 g/mol, XLogP of 25.21, 42 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-chloro-4-[(3-fluorophenoxy)methyl]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-5-yl]methanol;2-[(4S)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl dihydrogen phosphate;[(4R)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methyl 2-(dimethylamino)acetate;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 158879826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).