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

C24H26Cl2FN7O2 — CID 90936661

IUPAC2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCN(CCO)CC3)n2)c1
InChIInChI=1S/C24H26Cl2FN7O2/c1-15-3-2-4-18(25)21(15)30-17-11-16(22(36)19(26)12-17)13-29-32-24-28-14-20(27)23(31-24)34-7-5-33(6-8-34)9-10-35/h2-4,11-12,14,30,35-36H,5-10,13H2,1H3/b32-29+
InChIKeyXQHVFMHRWLOIHX-UUDCSCGESA-N
MW534.42 g/mol
LogP5.08
Rot. Bonds8

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

2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol (PubChem CID 90936661) has the molecular formula C24H26Cl2FN7O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol
PubChem CID90936661
Molecular FormulaC24H26Cl2FN7O2
Molecular Weight534.42 g/mol
Exact Mass533.15
IUPAC Name2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCN(CCO)CC3)n2)c1
InChIInChI=1S/C24H26Cl2FN7O2/c1-15-3-2-4-18(25)21(15)30-17-11-16(22(36)19(26)12-17)13-29-32-24-28-14-20(27)23(31-24)34-7-5-33(6-8-34)9-10-35/h2-4,11-12,14,30,35-36H,5-10,13H2,1H3/b32-29+
InChIKeyXQHVFMHRWLOIHX-UUDCSCGESA-N
XLogP5.08
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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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-(2-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N4-[4-[3-(N-morpholinyl)propyl]oxyphenyl]-2,4-pyrimidinediamine
CID 22060776
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
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
2-N-(3-chloro-4-methoxy-5-methylphenyl)-4-N-(3-chloro-4-methoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 67277134

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?
The IUPAC name of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol (CID 90936661) is 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?
The canonical SMILES for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol is Cc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCN(CCO)CC3)n2)c1.
What is the InChIKey of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?
The InChIKey is XQHVFMHRWLOIHX-UUDCSCGESA-N. The full InChI is InChI=1S/C24H26Cl2FN7O2/c1-15-3-2-4-18(25)21(15)30-17-11-16(22(36)19(26)12-17)13-29-32-24-28-14-20(27)23(31-24)34-7-5-33(6-8-34)9-10-35/h2-4,11-12,14,30,35-36H,5-10,13H2,1H3/b32-29+.
What are the key properties of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol?
2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol has a molecular weight of 534.42 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]diazenyl]methyl]phenol is sourced from PubChem (CID 90936661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).