6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C25H26N8O3S — CID 155587473

IUPAC6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCS(C)(=O)=O)ccn45)ncn3)cc2)n1
InChIInChI=1S/C25H26N8O3S/c1-32-30-15-22(31-32)19-6-4-18(5-7-19)14-26-24-13-21(28-17-29-24)23-16-27-25-12-20(8-9-33(23)25)36-10-3-11-37(2,34)35/h4-9,12-13,15-17H,3,10-11,14H2,1-2H3,(H,26,28,29)
InChIKeyCFACTWYQKHCAPI-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.01
Rot. Bonds10

About 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 155587473) has the molecular formula C25H26N8O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID155587473
Molecular FormulaC25H26N8O3S
Molecular Weight518.60 g/mol
Exact Mass518.18
IUPAC Name6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCS(C)(=O)=O)ccn45)ncn3)cc2)n1
InChIInChI=1S/C25H26N8O3S/c1-32-30-15-22(31-32)19-6-4-18(5-7-19)14-26-24-13-21(28-17-29-24)23-16-27-25-12-20(8-9-33(23)25)36-10-3-11-37(2,34)35/h4-9,12-13,15-17H,3,10-11,14H2,1-2H3,(H,26,28,29)
InChIKeyCFACTWYQKHCAPI-UHFFFAOYSA-N
XLogP3.01
TPSA129.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 155587473) is 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine is Cn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCS(C)(=O)=O)ccn45)ncn3)cc2)n1.
What is the InChIKey of 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is CFACTWYQKHCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3S/c1-32-30-15-22(31-32)19-6-4-18(5-7-19)14-26-24-13-21(28-17-29-24)23-16-27-25-12-20(8-9-33(23)25)36-10-3-11-37(2,34)35/h4-9,12-13,15-17H,3,10-11,14H2,1-2H3,(H,26,28,29).
What are the key properties of 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 518.60 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 155587473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).