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

C29H37ClFN9O3 — CID 58877263

IUPAC3-chloro-N'-[5-fluoro-4-[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)CC5)n4)c3)cc2)CC1
InChIInChI=1S/C29H37ClFN9O3/c1-37-6-8-39(9-7-37)19-20-2-4-21(5-3-20)33-22-16-23(26(42)24(30)17-22)28(43)35-36-29-32-18-25(31)27(34-29)40-12-10-38(11-13-40)14-15-41/h2-5,16-18,33,41-42H,6-15,19H2,1H3,(H,35,43)(H,32,34,36)
InChIKeyQLOBTDKYJNPOFC-UHFFFAOYSA-N
MW614.13 g/mol
LogP2.34
Rot. Bonds10

About 3-chloro-N'-[5-fluoro-4-[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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (PubChem CID 58877263) has the molecular formula C29H37ClFN9O3 and a molecular weight of 614.13 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
PubChem CID58877263
Molecular FormulaC29H37ClFN9O3
Molecular Weight614.13 g/mol
Exact Mass613.27
IUPAC Name3-chloro-N'-[5-fluoro-4-[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)CC5)n4)c3)cc2)CC1
InChIInChI=1S/C29H37ClFN9O3/c1-37-6-8-39(9-7-37)19-20-2-4-21(5-3-20)33-22-16-23(26(42)24(30)17-22)28(43)35-36-29-32-18-25(31)27(34-29)40-12-10-38(11-13-40)14-15-41/h2-5,16-18,33,41-42H,6-15,19H2,1H3,(H,35,43)(H,32,34,36)
InChIKeyQLOBTDKYJNPOFC-UHFFFAOYSA-N
XLogP2.34
TPSA132.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.13
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (CID 58877263) is 3-chloro-N'-[5-fluoro-4-[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-[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-[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)CC5)n4)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The InChIKey is QLOBTDKYJNPOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN9O3/c1-37-6-8-39(9-7-37)19-20-2-4-21(5-3-20)33-22-16-23(26(42)24(30)17-22)28(43)35-36-29-32-18-25(31)27(34-29)40-12-10-38(11-13-40)14-15-41/h2-5,16-18,33,41-42H,6-15,19H2,1H3,(H,35,43)(H,32,34,36).
What are the key properties of 3-chloro-N'-[5-fluoro-4-[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-[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 614.13 g/mol, XLogP of 2.34, 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-[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 58877263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).