5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine

C21H18BrN5OS — CID 57257439

IUPAC5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2nc(-c3ccc(N4CCOCC4)s3)cc(-c3cccc(Br)c3)c12
InChIInChI=1S/C21H18BrN5OS/c22-14-3-1-2-13(10-14)15-11-16(26-21-19(15)20(23)24-12-25-21)17-4-5-18(29-17)27-6-8-28-9-7-27/h1-5,10-12H,6-9H2,(H2,23,24,25,26)
InChIKeyKTIKTXWOUJGRNF-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.60
Rot. Bonds3

About 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine

5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 57257439) has the molecular formula C21H18BrN5OS and a molecular weight of 468.38 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID57257439
Molecular FormulaC21H18BrN5OS
Molecular Weight468.38 g/mol
Exact Mass467.04
IUPAC Name5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2nc(-c3ccc(N4CCOCC4)s3)cc(-c3cccc(Br)c3)c12
InChIInChI=1S/C21H18BrN5OS/c22-14-3-1-2-13(10-14)15-11-16(26-21-19(15)20(23)24-12-25-21)17-4-5-18(29-17)27-6-8-28-9-7-27/h1-5,10-12H,6-9H2,(H2,23,24,25,26)
InChIKeyKTIKTXWOUJGRNF-UHFFFAOYSA-N
XLogP4.60
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 57257439) is 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine is Nc1ncnc2nc(-c3ccc(N4CCOCC4)s3)cc(-c3cccc(Br)c3)c12.
What is the InChIKey of 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is KTIKTXWOUJGRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5OS/c22-14-3-1-2-13(10-14)15-11-16(26-21-19(15)20(23)24-12-25-21)17-4-5-18(29-17)27-6-8-28-9-7-27/h1-5,10-12H,6-9H2,(H2,23,24,25,26).
What are the key properties of 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine?
5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 468.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-(5-morpholin-4-ylthiophen-2-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 57257439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).