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

C29H36ClF2N9O3 — CID 146370470

IUPAC3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)C(F)C5)n4)c3)cc2)CC1
InChIInChI=1S/C29H36ClF2N9O3/c1-38-6-8-39(9-7-38)17-19-2-4-20(5-3-19)34-21-14-22(26(43)23(30)15-21)28(44)36-37-29-33-16-24(31)27(35-29)41-11-10-40(12-13-42)25(32)18-41/h2-5,14-16,25,34,42-43H,6-13,17-18H2,1H3,(H,36,44)(H,33,35,37)
InChIKeySMTYSIHBMWELGQ-UHFFFAOYSA-N
MW632.12 g/mol
LogP2.63
Rot. Bonds10

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

3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (PubChem CID 146370470) has the molecular formula C29H36ClF2N9O3 and a molecular weight of 632.12 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
PubChem CID146370470
Molecular FormulaC29H36ClF2N9O3
Molecular Weight632.12 g/mol
Exact Mass631.26
IUPAC Name3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)C(F)C5)n4)c3)cc2)CC1
InChIInChI=1S/C29H36ClF2N9O3/c1-38-6-8-39(9-7-38)17-19-2-4-20(5-3-19)34-21-14-22(26(43)23(30)15-21)28(44)36-37-29-33-16-24(31)27(35-29)41-11-10-40(12-13-42)25(32)18-41/h2-5,14-16,25,34,42-43H,6-13,17-18H2,1H3,(H,36,44)(H,33,35,37)
InChIKeySMTYSIHBMWELGQ-UHFFFAOYSA-N
XLogP2.63
TPSA132.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The IUPAC name of 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (CID 146370470) is 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)C(F)C5)n4)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The InChIKey is SMTYSIHBMWELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N9O3/c1-38-6-8-39(9-7-38)17-19-2-4-20(5-3-19)34-21-14-22(26(43)23(30)15-21)28(44)36-37-29-33-16-24(31)27(35-29)41-11-10-40(12-13-42)25(32)18-41/h2-5,14-16,25,34,42-43H,6-13,17-18H2,1H3,(H,36,44)(H,33,35,37).
What are the key properties of 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide has a molecular weight of 632.12 g/mol, XLogP of 2.63, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[5-fluoro-4-[3-fluoro-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is sourced from PubChem (CID 146370470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).