3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide

C59H75Cl2F2N17O6 — CID 143471354

About 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide

3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide (PubChem CID 143471354) has the molecular formula C59H75Cl2F2N17O6 and a molecular weight of 1227.26 g/mol. Its IUPAC name is 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide
• PubChem CID: 143471354
• Molecular Formula: C59H75Cl2F2N17O6
• Molecular Weight: 1227.26 g/mol
• Exact Mass: 1225.54
• IUPAC Name: 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide
• SMILES: CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNC4N=C(N5CCN(CCO)CC5)C(F)=CN4C)c(O)c3Cl)cc2CN2CCN(Cc3ccc(-c4cc(Cl)c(O)c(C(=O)NNc5ncc(F)c(N6CCN(CCO)CC6)n5)c4)cc3)CC2)CC1
• InChI: InChI=1S/C59H75Cl2F2N17O6/c1-72-11-13-77(14-12-72)36-41-7-8-44(65-50-10-9-45(53(84)51(50)61)56(85)69-71-59-67-55(49(63)38-73(59)2)80-25-21-75(22-26-80)28-30-82)31-43(41)37-78-17-15-76(16-18-78)35-39-3-5-40(6-4-39)42-32-46(52(83)47(60)33-42)57(86)68-70-58-64-34-48(62)54(66-58)79-23-19-74(20-24-79)27-29-81/h3-10,31-34,38,59,65,71,81-84H,11-30,35-37H2,1-2H3,(H,68,86)(H,69,85)(H,64,66,70)
• InChIKey: ROZMMNRRHAREQR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 242.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.26
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide?

The IUPAC name of 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide (CID 143471354) is 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide.

What is the SMILES notation for 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide?

The canonical SMILES for 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide is CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNC4N=C(N5CCN(CCO)CC5)C(F)=CN4C)c(O)c3Cl)cc2CN2CCN(Cc3ccc(-c4cc(Cl)c(O)c(C(=O)NNc5ncc(F)c(N6CCN(CCO)CC6)n5)c4)cc3)CC2)CC1.

What is the InChIKey of 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide?

The InChIKey is ROZMMNRRHAREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75Cl2F2N17O6/c1-72-11-13-77(14-12-72)36-41-7-8-44(65-50-10-9-45(53(84)51(50)61)56(85)69-71-59-67-55(49(63)38-73(59)2)80-25-21-75(22-26-80)28-30-82)31-43(41)37-78-17-15-76(16-18-78)35-39-3-5-40(6-4-39)42-32-46(52(83)47(60)33-42)57(86)68-70-58-64-34-48(62)54(66-58)79-23-19-74(20-24-79)27-29-81/h3-10,31-34,38,59,65,71,81-84H,11-30,35-37H2,1-2H3,(H,68,86)(H,69,85)(H,64,66,70).

What are the key properties of 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide?

3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide has a molecular weight of 1227.26 g/mol, XLogP of 3.96, 20 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3-[[4-[[4-[3-chloro-5-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]carbamoyl]-4-hydroxyphenyl]phenyl]methyl]piperazin-1-yl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-2H-pyrimidin-2-yl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 143471354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).