2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one

C24H27N5O2S — CID 5328642

IUPAC2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccsc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H27N5O2S/c1-4-29(5-2)11-12-31-20-8-6-19(7-9-20)26-24-25-15-18-14-21(17-10-13-32-16-17)23(30)28(3)22(18)27-24/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyZBGUTTBTEIGLLQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.52
Rot. Bonds9

About 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one

2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5328642) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5328642
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccsc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H27N5O2S/c1-4-29(5-2)11-12-31-20-8-6-19(7-9-20)26-24-25-15-18-14-21(17-10-13-32-16-17)23(30)28(3)22(18)27-24/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyZBGUTTBTEIGLLQ-UHFFFAOYSA-N
XLogP4.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one (CID 5328642) is 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccsc4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZBGUTTBTEIGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-4-29(5-2)11-12-31-20-8-6-19(7-9-20)26-24-25-15-18-14-21(17-10-13-32-16-17)23(30)28(3)22(18)27-24/h6-10,13-16H,4-5,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one?
2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 449.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-6-thiophen-3-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5328642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).