2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

C26H26FN7OS — CID 4640646

IUPAC2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN7OS/c1-4-22(25(35)28-18-11-9-17(27)10-12-18)36-26-29-21-8-6-5-7-20(21)24-30-23(33-34(24)26)14-13-19-15(2)31-32-16(19)3/h5-12,22H,4,13-14H2,1-3H3,(H,28,35)(H,31,32)
InChIKeyPGGYBDUANIHLIU-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.05
Rot. Bonds8

About 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (PubChem CID 4640646) has the molecular formula C26H26FN7OS and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
PubChem CID4640646
Molecular FormulaC26H26FN7OS
Molecular Weight503.61 g/mol
Exact Mass503.19
IUPAC Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H26FN7OS/c1-4-22(25(35)28-18-11-9-17(27)10-12-18)36-26-29-21-8-6-5-7-20(21)24-30-23(33-34(24)26)14-13-19-15(2)31-32-16(19)3/h5-12,22H,4,13-14H2,1-3H3,(H,28,35)(H,31,32)
InChIKeyPGGYBDUANIHLIU-UHFFFAOYSA-N
XLogP5.05
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1h-Benzimidazol-2-Ylmethylsulfanyl)-2-Methyl-[1,2,4]triazolo[1,5-C]quinazoline
CID 50993785
N-(4-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 10112611
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)propionamide
CID 10179373
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 10180161
N-methyl-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 45271266
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)acetamide
CID 3243974
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 4189766
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 4189771
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 4640649
2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 16299919
N-(3-methylphenyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 17172680

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (CID 4640646) is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is CCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The InChIKey is PGGYBDUANIHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7OS/c1-4-22(25(35)28-18-11-9-17(27)10-12-18)36-26-29-21-8-6-5-7-20(21)24-30-23(33-34(24)26)14-13-19-15(2)31-32-16(19)3/h5-12,22H,4,13-14H2,1-3H3,(H,28,35)(H,31,32).
What are the key properties of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide has a molecular weight of 503.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 4640646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).