2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C26H22BrN9S — CID 164615938

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccn(Cc3nc(C)c4ccccc4n3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C26H22BrN9S/c1-16-13-24(36-25(28-16)32-26(34-36)37-15-18-7-9-19(27)10-8-18)31-22-11-12-35(33-22)14-23-29-17(2)20-5-3-4-6-21(20)30-23/h3-13H,14-15H2,1-2H3,(H,31,33)
InChIKeyAYSPTQQUIHEMLL-UHFFFAOYSA-N
MW572.50 g/mol
LogP5.73
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164615938) has the molecular formula C26H22BrN9S and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164615938
Molecular FormulaC26H22BrN9S
Molecular Weight572.50 g/mol
Exact Mass571.09
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccn(Cc3nc(C)c4ccccc4n3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C26H22BrN9S/c1-16-13-24(36-25(28-16)32-26(34-36)37-15-18-7-9-19(27)10-8-18)31-22-11-12-35(33-22)14-23-29-17(2)20-5-3-4-6-21(20)30-23/h3-13H,14-15H2,1-2H3,(H,31,33)
InChIKeyAYSPTQQUIHEMLL-UHFFFAOYSA-N
XLogP5.73
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164615938) is 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccn(Cc3nc(C)c4ccccc4n3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AYSPTQQUIHEMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN9S/c1-16-13-24(36-25(28-16)32-26(34-36)37-15-18-7-9-19(27)10-8-18)31-22-11-12-35(33-22)14-23-29-17(2)20-5-3-4-6-21(20)30-23/h3-13H,14-15H2,1-2H3,(H,31,33).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 572.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164615938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).