4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C101H107F3N18O12 — CID 162216929

IUPAC4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCC1=Cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)C1.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H33N5O4.C26H28FN3O3.C23H25FN4O4.C21H21FN6O/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37;1-17-12-18-6-7-22(25(27)19(18)13-17)33-26-20-14-23(31-2)24(15-21(20)28-16-29-26)32-11-5-10-30-8-3-4-9-30;1-12-7-16-5-6-18(20(24)17(16)8-12)32-22-21-14(3)19(9-28(21)27-11-26-22)30-10-13(2)31-23(29)15(4)25;1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39);6-7,13-16H,3-5,8-12H2,1-2H3;5-6,8-9,11,13,15H,7,10,25H2,1-4H3;2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)/b32-28+;;;/t;;13-,15+;/m..1./s1
InChIKeyVJDGBRHTKBASDQ-HMDWGYKGSA-N
MW1822.07 g/mol
LogP16.59
Rot. Bonds23

About 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 162216929) has the molecular formula C101H107F3N18O12 and a molecular weight of 1822.07 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID162216929
Molecular FormulaC101H107F3N18O12
Molecular Weight1822.07 g/mol
Exact Mass1820.83
IUPAC Name4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCC1=Cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)C1.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H33N5O4.C26H28FN3O3.C23H25FN4O4.C21H21FN6O/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37;1-17-12-18-6-7-22(25(27)19(18)13-17)33-26-20-14-23(31-2)24(15-21(20)28-16-29-26)32-11-5-10-30-8-3-4-9-30;1-12-7-16-5-6-18(20(24)17(16)8-12)32-22-21-14(3)19(9-28(21)27-11-26-22)30-10-13(2)31-23(29)15(4)25;1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39);6-7,13-16H,3-5,8-12H2,1-2H3;5-6,8-9,11,13,15H,7,10,25H2,1-4H3;2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)/b32-28+;;;/t;;13-,15+;/m..1./s1
InChIKeyVJDGBRHTKBASDQ-HMDWGYKGSA-N
XLogP16.59
TPSA361.98 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.07
LogP ≤ 516.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 162216929) is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CC1=Cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)C1.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is VJDGBRHTKBASDQ-HMDWGYKGSA-N. The full InChI is InChI=1S/C31H33N5O4.C26H28FN3O3.C23H25FN4O4.C21H21FN6O/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37;1-17-12-18-6-7-22(25(27)19(18)13-17)33-26-20-14-23(31-2)24(15-21(20)28-16-29-26)32-11-5-10-30-8-3-4-9-30;1-12-7-16-5-6-18(20(24)17(16)8-12)32-22-21-14(3)19(9-28(21)27-11-26-22)30-10-13(2)31-23(29)15(4)25;1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39);6-7,13-16H,3-5,8-12H2,1-2H3;5-6,8-9,11,13,15H,7,10,25H2,1-4H3;2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)/b32-28+;;;/t;;13-,15+;/m..1./s1.
What are the key properties of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 1822.07 g/mol, XLogP of 16.59, 23 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 162216929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).