7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H37FN6O3S — CID 135792684

IUPAC7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C34H37FN6O3S/c1-6-40(7-2)29(42)19-44-26-17-15-24(16-18-26)31-30(32(43)37-28-14-10-11-21(3)22(28)4)23(5)36-33-38-34(39-41(31)33)45-20-25-12-8-9-13-27(25)35/h8-18,31H,6-7,19-20H2,1-5H3,(H,37,43)(H,36,38,39)
InChIKeyOGTNKGRCYCLDML-UHFFFAOYSA-N
MW628.77 g/mol
LogP6.50
Rot. Bonds11

About 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792684) has the molecular formula C34H37FN6O3S and a molecular weight of 628.77 g/mol. Its IUPAC name is 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135792684
Molecular FormulaC34H37FN6O3S
Molecular Weight628.77 g/mol
Exact Mass628.26
IUPAC Name7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C34H37FN6O3S/c1-6-40(7-2)29(42)19-44-26-17-15-24(16-18-26)31-30(32(43)37-28-14-10-11-21(3)22(28)4)23(5)36-33-38-34(39-41(31)33)45-20-25-12-8-9-13-27(25)35/h8-18,31H,6-7,19-20H2,1-5H3,(H,37,43)(H,36,38,39)
InChIKeyOGTNKGRCYCLDML-UHFFFAOYSA-N
XLogP6.50
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792663
N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792671
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663375
2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610775
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793197
N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792697
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792610
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792599
7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792607
N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792752
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793208
7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661006

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792684) is 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)COc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.
What is the InChIKey of 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OGTNKGRCYCLDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3S/c1-6-40(7-2)29(42)19-44-26-17-15-24(16-18-26)31-30(32(43)37-28-14-10-11-21(3)22(28)4)23(5)36-33-38-34(39-41(31)33)45-20-25-12-8-9-13-27(25)35/h8-18,31H,6-7,19-20H2,1-5H3,(H,37,43)(H,36,38,39).
What are the key properties of 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).