5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C23H24ClN7O3S — CID 45381983

IUPAC5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C23H24ClN7O3S/c1-34-20-13-16(29-9-11-30(12-10-29)35(2,32)33)6-7-18(20)27-23-26-14-17(24)22(28-23)19-15-25-21-5-3-4-8-31(19)21/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyITFNJBROEOCSOJ-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.28
Rot. Bonds6

About 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine

5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 45381983) has the molecular formula C23H24ClN7O3S and a molecular weight of 514.01 g/mol. Its IUPAC name is 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID45381983
Molecular FormulaC23H24ClN7O3S
Molecular Weight514.01 g/mol
Exact Mass513.13
IUPAC Name5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C23H24ClN7O3S/c1-34-20-13-16(29-9-11-30(12-10-29)35(2,32)33)6-7-18(20)27-23-26-14-17(24)22(28-23)19-15-25-21-5-3-4-8-31(19)21/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyITFNJBROEOCSOJ-UHFFFAOYSA-N
XLogP3.28
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 45381983) is 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ITFNJBROEOCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3S/c1-34-20-13-16(29-9-11-30(12-10-29)35(2,32)33)6-7-18(20)27-23-26-14-17(24)22(28-23)19-15-25-21-5-3-4-8-31(19)21/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28).
What are the key properties of 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 514.01 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 45381983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).