N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C114H121ClFN13O14 — CID 158707373

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 158707373) has the molecular formula C114H121ClFN13O14 and a molecular weight of 1951.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 158707373
• Molecular Formula: C114H121ClFN13O14
• Molecular Weight: 1951.75 g/mol
• Exact Mass: 1949.88
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: CC(C)NC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.CO[C@@H]1[C@H](N(C)C(C)C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)C(C)C.Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)C(C)C
• InChI: InChI=1S/C31H32N4O3.C24H26N2O5.C21H24N2O2.C20H22N2O2.C18H17ClFN3O2/c1-16(2)33(4)22-14-23-34-20-12-8-6-10-17(20)25-26-19(15-32-30(26)36)24-18-11-7-9-13-21(18)35(28(24)27(25)34)31(3,38-23)29(22)37-5;1-15(2)25-24(31)20-12-18(7-9-23(20)30)26(13-16-5-3-4-6-21(16)28)14-17-11-19(27)8-10-22(17)29;1-12(2)20(24)10-9-15-13(3)19(22-14(15)4)11-17-16-7-5-6-8-18(16)23-21(17)25;1-12(2)19(23)9-8-14-13(3)11-21-18(14)10-16-15-6-4-5-7-17(15)22-20(16)24;1-10(2)25-17-7-12-15(8-16(17)24-3)21-9-22-18(12)23-11-4-5-14(20)13(19)6-11/h6-13,16,22-23,29H,14-15H2,1-5H3,(H,32,36);3-12,15,27-30H,13-14H2,1-2H3,(H,25,31);5-8,11-12,22H,9-10H2,1-4H3,(H,23,25);4-7,10-12,21H,8-9H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,21,22,23)/b;;17-11-;16-10-;/t22-,23-,29-,31+;;;;/m1..../s1
• InChIKey: IIGZOKXSVJLPSY-MUOSOFMDSA-N
• XLogP: 22.55
• TPSA: 354.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1951.75
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 158707373) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is CC(C)NC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.CO[C@@H]1[C@H](N(C)C(C)C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)C(C)C.Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)C(C)C.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is IIGZOKXSVJLPSY-MUOSOFMDSA-N. The full InChI is InChI=1S/C31H32N4O3.C24H26N2O5.C21H24N2O2.C20H22N2O2.C18H17ClFN3O2/c1-16(2)33(4)22-14-23-34-20-12-8-6-10-17(20)25-26-19(15-32-30(26)36)24-18-11-7-9-13-21(18)35(28(24)27(25)34)31(3,38-23)29(22)37-5;1-15(2)25-24(31)20-12-18(7-9-23(20)30)26(13-16-5-3-4-6-21(16)28)14-17-11-19(27)8-10-22(17)29;1-12(2)20(24)10-9-15-13(3)19(22-14(15)4)11-17-16-7-5-6-8-18(16)23-21(17)25;1-12(2)19(23)9-8-14-13(3)11-21-18(14)10-16-15-6-4-5-7-17(15)22-20(16)24;1-10(2)25-17-7-12-15(8-16(17)24-3)21-9-22-18(12)23-11-4-5-14(20)13(19)6-11/h6-13,16,22-23,29H,14-15H2,1-5H3,(H,32,36);3-12,15,27-30H,13-14H2,1-2H3,(H,25,31);5-8,11-12,22H,9-10H2,1-4H3,(H,23,25);4-7,10-12,21H,8-9H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,21,22,23)/b;;17-11-;16-10-;/t22-,23-,29-,31+;;;;/m1..../s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 1951.75 g/mol, XLogP of 22.55, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 158707373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).