5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

C25H25ClN6O3 — CID 59837731

IUPAC5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12
InChIInChI=1S/C25H25ClN6O3/c1-15-12-16(18-14-17(33)4-5-19(18)26)13-20-23(15)29-25(31-30-20)28-22-7-6-21(35-22)24(34)27-8-11-32-9-2-3-10-32/h4-7,12-14,33H,2-3,8-11H2,1H3,(H,27,34)(H,28,29,31)
InChIKeyZDZUIAHQMAWKQF-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.52
Rot. Bonds7

About 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (PubChem CID 59837731) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
PubChem CID59837731
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC Name5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12
InChIInChI=1S/C25H25ClN6O3/c1-15-12-16(18-14-17(33)4-5-19(18)26)13-20-23(15)29-25(31-30-20)28-22-7-6-21(35-22)24(34)27-8-11-32-9-2-3-10-32/h4-7,12-14,33H,2-3,8-11H2,1H3,(H,27,34)(H,28,29,31)
InChIKeyZDZUIAHQMAWKQF-UHFFFAOYSA-N
XLogP4.52
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.52
H-Bond Donors ≤ 53
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
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
5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 59837791
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-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68984683
4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol
CID 59837748
2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 59837707
[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
CID 24823233
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
CID 46178431
[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
CID 143121631
4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 143121767
4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837749

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The IUPAC name of 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) is 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nc12.
What is the InChIKey of 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
The InChIKey is ZDZUIAHQMAWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-15-12-16(18-14-17(33)4-5-19(18)26)13-20-23(15)29-25(31-30-20)28-22-7-6-21(35-22)24(34)27-8-11-32-9-2-3-10-32/h4-7,12-14,33H,2-3,8-11H2,1H3,(H,27,34)(H,28,29,31).
What are the key properties of 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?
5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide has a molecular weight of 492.97 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 59837731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).