N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide

C48H52ClF4N13O — CID 88990664

About N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide

N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide (PubChem CID 88990664) has the molecular formula C48H52ClF4N13O and a molecular weight of 938.48 g/mol. Its IUPAC name is N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
• PubChem CID: 88990664
• Molecular Formula: C48H52ClF4N13O
• Molecular Weight: 938.48 g/mol
• Exact Mass: 937.40
• IUPAC Name: N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
• SMILES: Cc1cnc(N(c2ccc(CN3CCN(C)CC3)cc2)N(C)C(=O)c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C(F)(F)F)nc1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C48H52ClF4N13O/c1-32-28-55-47(60-43(32)56-36-15-18-41(50)40(49)27-36)66(37-16-11-34(12-17-37)31-65-25-21-62(3)22-26-65)63(4)45(67)38-7-5-6-8-42(38)58-44-39(48(51,52)53)29-54-46(59-44)57-35-13-9-33(10-14-35)30-64-23-19-61(2)20-24-64/h5-18,27-29H,19-26,30-31H2,1-4H3,(H,55,56,60)(H2,54,57,58,59)
• InChIKey: KCZVKBAOPXWZJK-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.48
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide?

The IUPAC name of N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide (CID 88990664) is N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide.

What is the SMILES notation for N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide?

The canonical SMILES for N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide is Cc1cnc(N(c2ccc(CN3CCN(C)CC3)cc2)N(C)C(=O)c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C(F)(F)F)nc1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide?

The InChIKey is KCZVKBAOPXWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClF4N13O/c1-32-28-55-47(60-43(32)56-36-15-18-41(50)40(49)27-36)66(37-16-11-34(12-17-37)31-65-25-21-62(3)22-26-65)63(4)45(67)38-7-5-6-8-42(38)58-44-39(48(51,52)53)29-54-46(59-44)57-35-13-9-33(10-14-35)30-64-23-19-61(2)20-24-64/h5-18,27-29H,19-26,30-31H2,1-4H3,(H,55,56,60)(H2,54,57,58,59).

What are the key properties of N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide?

N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide has a molecular weight of 938.48 g/mol, XLogP of 8.94, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide is sourced from PubChem (CID 88990664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).