2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol

C29H36ClFN8O2 — CID 91587861

IUPAC2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
InChIInChI=1S/C29H36ClFN8O2/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-17,19,40-41H,6-15,18,20H2,1H3/b35-33+
InChIKeyWPYTYHDAXWYFRW-LAPDZXRHSA-N
MW583.11 g/mol
LogP3.79
Rot. Bonds9

About 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol

2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol (PubChem CID 91587861) has the molecular formula C29H36ClFN8O2 and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
PubChem CID91587861
Molecular FormulaC29H36ClFN8O2
Molecular Weight583.11 g/mol
Exact Mass582.26
IUPAC Name2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
InChIInChI=1S/C29H36ClFN8O2/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-17,19,40-41H,6-15,18,20H2,1H3/b35-33+
InChIKeyWPYTYHDAXWYFRW-LAPDZXRHSA-N
XLogP3.79
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The IUPAC name of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol (CID 91587861) is 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The canonical SMILES for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.
What is the InChIKey of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The InChIKey is WPYTYHDAXWYFRW-LAPDZXRHSA-N. The full InChI is InChI=1S/C29H36ClFN8O2/c1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(27(41)25(30)17-23)18-33-35-29-32-19-26(31)28(34-29)39-12-10-37(11-13-39)14-15-40/h2-5,16-17,19,40-41H,6-15,18,20H2,1H3/b35-33+.
What are the key properties of 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol has a molecular weight of 583.11 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol is sourced from PubChem (CID 91587861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).