2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

C27H34ClFN8O2 — CID 58877088

IUPAC2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(CNNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H34ClFN8O2/c1-35-6-8-36(9-7-35)18-19-2-4-21(5-3-19)32-22-14-20(25(38)23(28)15-22)16-31-34-27-30-17-24(29)26(33-27)37-10-12-39-13-11-37/h2-5,14-15,17,31-32,38H,6-13,16,18H2,1H3,(H,30,33,34)
InChIKeyPTYLMJVFLBLOAG-UHFFFAOYSA-N
MW557.07 g/mol
LogP3.42
Rot. Bonds9

About 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol

2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 58877088) has the molecular formula C27H34ClFN8O2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

Compound Name2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
PubChem CID58877088
Molecular FormulaC27H34ClFN8O2
Molecular Weight557.07 g/mol
Exact Mass556.25
IUPAC Name2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(CNNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H34ClFN8O2/c1-35-6-8-36(9-7-35)18-19-2-4-21(5-3-19)32-22-14-20(25(38)23(28)15-22)16-31-34-27-30-17-24(29)26(33-27)37-10-12-39-13-11-37/h2-5,14-15,17,31-32,38H,6-13,16,18H2,1H3,(H,30,33,34)
InChIKeyPTYLMJVFLBLOAG-UHFFFAOYSA-N
XLogP3.42
TPSA101.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol with MolForge

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Related Compounds

CID 11569088
CID 11569088
CID 22060985
CID 22060985
CID 22061053
CID 22061053
CID 22061090
CID 22061090
CID 57945992
CID 57945992
CID 58876688
CID 58876688
CID 58876756
CID 58876756
CID 58876774
CID 58876774
CID 58876791
CID 58876791
CID 58876927
CID 58876927
CID 58876934
CID 58876934
CID 58876974
CID 58876974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The IUPAC name of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 58877088) is 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.
What is the SMILES notation for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The canonical SMILES for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(CNNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.
What is the InChIKey of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The InChIKey is PTYLMJVFLBLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O2/c1-35-6-8-36(9-7-35)18-19-2-4-21(5-3-19)32-22-14-20(25(38)23(28)15-22)16-31-34-27-30-17-24(29)26(33-27)37-10-12-39-13-11-37/h2-5,14-15,17,31-32,38H,6-13,16,18H2,1H3,(H,30,33,34).
What are the key properties of 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 557.07 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 58877088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).