2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C35H32FN5O3S — CID 135793679

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OCc2ccc(C)cc2)c1
InChIInChI=1S/C35H32FN5O3S/c1-22-15-17-24(18-16-22)20-44-27-11-8-10-25(19-27)32-31(33(42)38-29-13-6-7-14-30(29)43-3)23(2)37-34-39-35(40-41(32)34)45-21-26-9-4-5-12-28(26)36/h4-19,32H,20-21H2,1-3H3,(H,38,42)(H,37,39,40)
InChIKeyWVNRTWQQUPKTBY-UHFFFAOYSA-N
MW621.74 g/mol
LogP7.53
Rot. Bonds10

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793679) has the molecular formula C35H32FN5O3S and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135793679
Molecular FormulaC35H32FN5O3S
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OCc2ccc(C)cc2)c1
InChIInChI=1S/C35H32FN5O3S/c1-22-15-17-24(18-16-22)20-44-27-11-8-10-25(19-27)32-31(33(42)38-29-13-6-7-14-30(29)43-3)23(2)37-34-39-35(40-41(32)34)45-21-26-9-4-5-12-28(26)36/h4-19,32H,20-21H2,1-3H3,(H,38,42)(H,37,39,40)
InChIKeyWVNRTWQQUPKTBY-UHFFFAOYSA-N
XLogP7.53
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793688
2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793822
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791012
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791094
7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656503
(7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762375
4-[2-[(2-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135792725
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663166
N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792716
2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548842
(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883088
methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793560

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793679) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OCc2ccc(C)cc2)c1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WVNRTWQQUPKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3S/c1-22-15-17-24(18-16-22)20-44-27-11-8-10-25(19-27)32-31(33(42)38-29-13-6-7-14-30(29)43-3)23(2)37-34-39-35(40-41(32)34)45-21-26-9-4-5-12-28(26)36/h4-19,32H,20-21H2,1-3H3,(H,38,42)(H,37,39,40).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).