4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol

C23H21ClN6O2 — CID 59837748

IUPAC4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C23H21ClN6O2/c1-14-10-15(18-12-17(31)3-4-19(18)24)11-20-22(14)27-23(29-28-20)26-16-2-5-21(25-13-16)30-6-8-32-9-7-30/h2-5,10-13,31H,6-9H2,1H3,(H,26,27,29)
InChIKeyNYBNNHFUSGTOBH-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.33
Rot. Bonds4

About 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol

4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol (PubChem CID 59837748) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol
PubChem CID59837748
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C23H21ClN6O2/c1-14-10-15(18-12-17(31)3-4-19(18)24)11-20-22(14)27-23(29-28-20)26-16-2-5-21(25-13-16)30-6-8-32-9-7-30/h2-5,10-13,31H,6-9H2,1H3,(H,26,27,29)
InChIKeyNYBNNHFUSGTOBH-UHFFFAOYSA-N
XLogP4.33
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 23661629
5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 59837731
4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
CID 143121892
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
CID 46178431
4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
CID 68981976
[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
CID 24823233
[4-[[7-(5-chloro-2-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 171348671
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 46832078
2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide
CID 143121723
8-(3-chlorophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118163034
2,4-dichloro-5-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzenesulfonamide
CID 74225889

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol?
The IUPAC name of 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol (CID 59837748) is 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12.
What is the InChIKey of 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol?
The InChIKey is NYBNNHFUSGTOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-10-15(18-12-17(31)3-4-19(18)24)11-20-22(14)27-23(29-28-20)26-16-2-5-21(25-13-16)30-6-8-32-9-7-30/h2-5,10-13,31H,6-9H2,1H3,(H,26,27,29).
What are the key properties of 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol?
4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol has a molecular weight of 448.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol is sourced from PubChem (CID 59837748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).