N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C21H26ClFN6OS — CID 167757938

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCC(c3c(F)cccc3Cl)N(C)C)c(C)n2n1
InChIInChI=1S/C21H26ClFN6OS/c1-12-14(13(2)29-20(25-12)26-21(27-29)31-5)9-10-18(30)24-11-17(28(3)4)19-15(22)7-6-8-16(19)23/h6-8,17H,9-11H2,1-5H3,(H,24,30)
InChIKeyIVRVKWXWBQXOIG-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.61
Rot. Bonds8

About N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 167757938) has the molecular formula C21H26ClFN6OS and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID167757938
Molecular FormulaC21H26ClFN6OS
Molecular Weight465.00 g/mol
Exact Mass464.16
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCC(c3c(F)cccc3Cl)N(C)C)c(C)n2n1
InChIInChI=1S/C21H26ClFN6OS/c1-12-14(13(2)29-20(25-12)26-21(27-29)31-5)9-10-18(30)24-11-17(28(3)4)19-15(22)7-6-8-16(19)23/h6-8,17H,9-11H2,1-5H3,(H,24,30)
InChIKeyIVRVKWXWBQXOIG-UHFFFAOYSA-N
XLogP3.61
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 167757938) is N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CSc1nc2nc(C)c(CCC(=O)NCC(c3c(F)cccc3Cl)N(C)C)c(C)n2n1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is IVRVKWXWBQXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6OS/c1-12-14(13(2)29-20(25-12)26-21(27-29)31-5)9-10-18(30)24-11-17(28(3)4)19-15(22)7-6-8-16(19)23/h6-8,17H,9-11H2,1-5H3,(H,24,30).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 465.00 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 167757938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).