3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone

C74H84Cl4N16O8 — CID 158733204

About 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone

3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone (PubChem CID 158733204) has the molecular formula C74H84Cl4N16O8 and a molecular weight of 1467.40 g/mol. Its IUPAC name is 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone
• PubChem CID: 158733204
• Molecular Formula: C74H84Cl4N16O8
• Molecular Weight: 1467.40 g/mol
• Exact Mass: 1464.54
• IUPAC Name: 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone
• SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(CO)cc(OC)c4Cl)ncn3)cc2)CC1.COc1cc(CCc2cc(CC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)[nH]n2)cc(OC)c1.C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C27H34N4O3.C26H31Cl2N7O3.C21H19Cl2N5O2/c1-18-16-31(17-19(2)28-18)24-9-6-21(7-10-24)27(32)14-23-13-22(29-30-23)8-5-20-11-25(33-3)15-26(12-20)34-4;1-4-34-9-11-35(12-10-34)19-7-5-18(6-8-19)31-21-14-22(30-16-29-21)33(2)26(37)32-25-23(27)17(15-36)13-20(38-3)24(25)28;1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h6-7,9-13,15,18-19,28H,5,8,14,16-17H2,1-4H3,(H,29,30);5-8,13-14,16,36H,4,9-12,15H2,1-3H3,(H,32,37)(H,29,30,31);2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b;;4-2+/t18-,19+;;13-/m..1/s1
• InChIKey: ILIVUXCSXFWHFY-LNIKOHLDSA-N
• XLogP: 13.43
• TPSA: 274.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.40
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone?

The IUPAC name of 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone (CID 158733204) is 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone is CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(CO)cc(OC)c4Cl)ncn3)cc2)CC1.COc1cc(CCc2cc(CC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)[nH]n2)cc(OC)c1.C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone?

The InChIKey is ILIVUXCSXFWHFY-LNIKOHLDSA-N. The full InChI is InChI=1S/C27H34N4O3.C26H31Cl2N7O3.C21H19Cl2N5O2/c1-18-16-31(17-19(2)28-18)24-9-6-21(7-10-24)27(32)14-23-13-22(29-30-23)8-5-20-11-25(33-3)15-26(12-20)34-4;1-4-34-9-11-35(12-10-34)19-7-5-18(6-8-19)31-21-14-22(30-16-29-21)33(2)26(37)32-25-23(27)17(15-36)13-20(38-3)24(25)28;1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h6-7,9-13,15,18-19,28H,5,8,14,16-17H2,1-4H3,(H,29,30);5-8,13-14,16,36H,4,9-12,15H2,1-3H3,(H,32,37)(H,29,30,31);2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b;;4-2+/t18-,19+;;13-/m..1/s1.

What are the key properties of 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone?

3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 1467.40 g/mol, XLogP of 13.43, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-3-(hydroxymethyl)-5-methoxyphenyl]-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 158733204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).