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

C27H32ClFN8O2 — CID 90869957

IUPAC2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H32ClFN8O2/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/h2-5,14-15,17,32,38H,6-13,16,18H2,1H3/b34-31+
InChIKeyDXPYIPOXNOPGPV-WUVHBKSUSA-N
MW555.06 g/mol
LogP4.59
Rot. Bonds8

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

2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (PubChem CID 90869957) has the molecular formula C27H32ClFN8O2 and a molecular weight of 555.06 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
PubChem CID90869957
Molecular FormulaC27H32ClFN8O2
Molecular Weight555.06 g/mol
Exact Mass554.23
IUPAC Name2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H32ClFN8O2/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/h2-5,14-15,17,32,38H,6-13,16,18H2,1H3/b34-31+
InChIKeyDXPYIPOXNOPGPV-WUVHBKSUSA-N
XLogP4.59
TPSA101.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 54.59
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
CID 11569088
4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
CID 22060325
2-chloro-5-fluoro-N4-(3-chloro-4-hydroxy-5-methylphenyl)-4-pyrimidineamine
CID 22060371
N4-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N2-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060660
N4-(3-tert-butylphenyl)-N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060685
N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N4-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060815
2-Chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
CID 22060985
N2,N4-bis-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22061053
2-Chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
CID 22061090
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
CID 58876688
2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876756
3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876774

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol (CID 90869957) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol.
What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.
What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
The InChIKey is DXPYIPOXNOPGPV-WUVHBKSUSA-N. The full InChI is InChI=1S/C27H32ClFN8O2/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/h2-5,14-15,17,32,38H,6-13,16,18H2,1H3/b34-31+.
What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol?
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol has a molecular weight of 555.06 g/mol, XLogP of 4.59, 8 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-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol is sourced from PubChem (CID 90869957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).