8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one

C32H31Cl2N5O2 — CID 135382621

IUPAC8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C32H31Cl2N5O2/c1-3-38(4-2)17-18-41-25-15-13-24(14-16-25)36-32-35-20-23-19-26(29-27(33)11-8-12-28(29)34)31(40)39(30(23)37-32)21-22-9-6-5-7-10-22/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,35,36,37)
InChIKeyKWZMLARYZJWIGD-UHFFFAOYSA-N
MW588.54 g/mol
LogP7.28
Rot. Bonds11

About 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one

8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 135382621) has the molecular formula C32H31Cl2N5O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID135382621
Molecular FormulaC32H31Cl2N5O2
Molecular Weight588.54 g/mol
Exact Mass587.19
IUPAC Name8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C32H31Cl2N5O2/c1-3-38(4-2)17-18-41-25-15-13-24(14-16-25)36-32-35-20-23-19-26(29-27(33)11-8-12-28(29)34)31(40)39(30(23)37-32)21-22-9-6-5-7-10-22/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,35,36,37)
InChIKeyKWZMLARYZJWIGD-UHFFFAOYSA-N
XLogP7.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 135382621) is 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KWZMLARYZJWIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O2/c1-3-38(4-2)17-18-41-25-15-13-24(14-16-25)36-32-35-20-23-19-26(29-27(33)11-8-12-28(29)34)31(40)39(30(23)37-32)21-22-9-6-5-7-10-22/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,35,36,37).
What are the key properties of 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 588.54 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 135382621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).