[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H25ClN6O2 — CID 11569389

IUPAC[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc(O)ccc1Cl
InChIInChI=1S/C26H25ClN6O2/c1-16-13-23-24(15-20(16)21-14-19(34)7-8-22(21)27)30-31-26(29-23)28-18-5-3-17(4-6-18)25(35)33-11-9-32(2)10-12-33/h3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31)
InChIKeyCPKWNMKGJMCCPZ-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.49
Rot. Bonds4

About [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11569389) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11569389
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc(O)ccc1Cl
InChIInChI=1S/C26H25ClN6O2/c1-16-13-23-24(15-20(16)21-14-19(34)7-8-22(21)27)30-31-26(29-23)28-18-5-3-17(4-6-18)25(35)33-11-9-32(2)10-12-33/h3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31)
InChIKeyCPKWNMKGJMCCPZ-UHFFFAOYSA-N
XLogP4.49
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71096171
2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
CID 11852008
4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-chloro-3-[5-methyl-3-[3-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;4-chloro-3-[5-methyl-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2,4-benzotriazin-7-yl]phenol
CID 158500314
4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
CID 11620222
[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 171348671
[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 108776754
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
7-(5-chloro-2-methylphenyl)-6-methyl-N-phenyl-1,2,4-benzotriazin-3-amine
CID 141186731
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 145468385
2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide;2-chloro-5-hydroxy-N-[2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide;2,6-dichloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide;2,6-dimethyl-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide;2,6-dimethyl-N-[2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide;3-hydroxy-2-methyl-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
CID 162134998

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 11569389) is [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc(O)ccc1Cl.
What is the InChIKey of [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CPKWNMKGJMCCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-16-13-23-24(15-20(16)21-14-19(34)7-8-22(21)27)30-31-26(29-23)28-18-5-3-17(4-6-18)25(35)33-11-9-32(2)10-12-33/h3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31).
What are the key properties of [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 488.98 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11569389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).