4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one

C₁₃₄H₁₆₅Cl₂F₂N₂₅O₁₅ — CID 158822921

About 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one (PubChem CID 158822921) has the molecular formula C₁₃₄H₁₆₅Cl₂F₂N₂₅O₁₅ and a molecular weight of 2474.86 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one
• PubChem CID: 158822921
• Molecular Formula: C₁₃₄H₁₆₅Cl₂F₂N₂₅O₁₅
• Molecular Weight: 2474.86 g/mol
• Exact Mass: 2472.23
• IUPAC Name: 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one
• SMILES: CC(=O)C(C)O.CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1.CCN1CCN(c2ccc(Cc3cc(N(C)C(=O)Cc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc3nc(C4=C(N)c5c(F)cccc5CC4=O)[nH]c3c2)CC1.COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1.COc1cc2c(Oc3ccc4c(c3F)C=C(C)C4)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H33Cl2N5O3.C28H41N7O3.C26H28FN3O3.C26H33N5O3.C22H22FN5O.C4H8O2/c1-5-34-10-12-35(13-11-34)21-8-6-19(7-9-21)14-20-15-25(32-18-31-20)33(2)26(36)16-22-27(29)23(37-3)17-24(38-4)28(22)30;1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5;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;1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4;1-27-7-9-28(10-8-27)14-5-6-16-17(12-14)26-22(25-16)20-18(29)11-13-3-2-4-15(23)19(13)21(20)24;1-3(5)4(2)6/h6-9,15,17-18H,5,10-14,16H2,1-4H3;14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36);6-7,13-16H,3-5,8-12H2,1-2H3;6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32);2-6,12H,7-11,24H2,1H3,(H,25,26);3,5H,1-2H3/t;;;17-,18+
• InChIKey: IWCDBFVQGDZIQC-VBEJGZBBSA-N
• XLogP: 21.31
• TPSA: 448.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2474.86
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one?

The IUPAC name of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one (CID 158822921) is 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one.

What is the SMILES notation for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one?

The canonical SMILES for 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one is CC(=O)C(C)O.CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1.CCN1CCN(c2ccc(Cc3cc(N(C)C(=O)Cc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc3nc(C4=C(N)c5c(F)cccc5CC4=O)[nH]c3c2)CC1.COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1.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-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one?

The InChIKey is IWCDBFVQGDZIQC-VBEJGZBBSA-N. The full InChI is InChI=1S/C28H33Cl2N5O3.C28H41N7O3.C26H28FN3O3.C26H33N5O3.C22H22FN5O.C4H8O2/c1-5-34-10-12-35(13-11-34)21-8-6-19(7-9-21)14-20-15-25(32-18-31-20)33(2)26(36)16-22-27(29)23(37-3)17-24(38-4)28(22)30;1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5;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;1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4;1-27-7-9-28(10-8-27)14-5-6-16-17(12-14)26-22(25-16)20-18(29)11-13-3-2-4-15(23)19(13)21(20)24;1-3(5)4(2)6/h6-9,15,17-18H,5,10-14,16H2,1-4H3;14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36);6-7,13-16H,3-5,8-12H2,1-2H3;6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32);2-6,12H,7-11,24H2,1H3,(H,25,26);3,5H,1-2H3/t;;;17-,18+;;.

What are the key properties of 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one?

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one has a molecular weight of 2474.86 g/mol, XLogP of 21.31, 40 rotatable bonds, 9 hydrogen bond donors, and 34 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-naphthalen-2-one;1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;3-hydroxybutan-2-one is sourced from PubChem (CID 158822921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158822921 — identifiers, structure, computed properties (public domain)

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