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

C19H26N8O2S — CID 23645579

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1
InChIInChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25)
InChIKeyAALKGMAUAAHNQK-UHFFFAOYSA-N
MW430.54 g/mol
LogP1.80
Rot. Bonds6

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

4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 23645579) has the molecular formula C19H26N8O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID23645579
Molecular FormulaC19H26N8O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1
InChIInChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25)
InChIKeyAALKGMAUAAHNQK-UHFFFAOYSA-N
XLogP1.80
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 23645579) is 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AALKGMAUAAHNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 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]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23645579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).