3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine

C60H80Cl2F2N18O6 — CID 143727610

IUPAC3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.CNC
InChIInChI=1S/C29H37ClFN9O3.C29H36ClFN8O3.C2H7N/c1-37-8-10-39(11-9-37)19-20-2-4-21(5-3-20)33-24-7-6-22(26(42)25(24)30)28(43)35-36-29-32-18-23(31)27(34-29)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40;1-3-2/h2-7,18,33,41-42H,8-17,19H2,1H3,(H,35,43)(H,32,34,36);2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35);3H,1-2H3
InChIKeyUDSDVSVHVZCVEZ-UHFFFAOYSA-N
MW1258.32 g/mol
LogP4.43
Rot. Bonds19

About 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine (PubChem CID 143727610) has the molecular formula C60H80Cl2F2N18O6 and a molecular weight of 1258.32 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine.

Molecular Properties

Compound Name3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine
PubChem CID143727610
Molecular FormulaC60H80Cl2F2N18O6
Molecular Weight1258.32 g/mol
Exact Mass1256.59
IUPAC Name3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.CNC
InChIInChI=1S/C29H37ClFN9O3.C29H36ClFN8O3.C2H7N/c1-37-8-10-39(11-9-37)19-20-2-4-21(5-3-20)33-24-7-6-22(26(42)25(24)30)28(43)35-36-29-32-18-23(31)27(34-29)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40;1-3-2/h2-7,18,33,41-42H,8-17,19H2,1H3,(H,35,43)(H,32,34,36);2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35);3H,1-2H3
InChIKeyUDSDVSVHVZCVEZ-UHFFFAOYSA-N
XLogP4.43
TPSA264.72 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.32
LogP ≤ 54.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine?
The IUPAC name of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine (CID 143727610) is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine.
What is the SMILES notation for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine?
The canonical SMILES for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.CNC.
What is the InChIKey of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine?
The InChIKey is UDSDVSVHVZCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN9O3.C29H36ClFN8O3.C2H7N/c1-37-8-10-39(11-9-37)19-20-2-4-21(5-3-20)33-24-7-6-22(26(42)25(24)30)28(43)35-36-29-32-18-23(31)27(34-29)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40;1-3-2/h2-7,18,33,41-42H,8-17,19H2,1H3,(H,35,43)(H,32,34,36);2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35);3H,1-2H3.
What are the key properties of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine?
3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine has a molecular weight of 1258.32 g/mol, XLogP of 4.43, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;N-methylmethanamine is sourced from PubChem (CID 143727610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).