4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

C17H22N8O2S — CID 23645578

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNC1CCC(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)n3ncnc3n2)CC1
InChIInChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)
InChIKeyLVRKQJAEQWVSCM-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.20
Rot. Bonds5

About 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 23645578) has the molecular formula C17H22N8O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID23645578
Molecular FormulaC17H22N8O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNC1CCC(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)n3ncnc3n2)CC1
InChIInChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)
InChIKeyLVRKQJAEQWVSCM-UHFFFAOYSA-N
XLogP1.20
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-((5-(Cyclohexylamino)(1,2,4)triazolo(1,5-A)pyrimidin-7-YL)amino)benzenesulfonamide
CID 23586146
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 11488074
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645567
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (CID 23645578) is 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is NC1CCC(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)n3ncnc3n2)CC1.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is LVRKQJAEQWVSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23645578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).