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

C26H35N5O2 — CID 5330246

IUPAC8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C26H35N5O2/c1-3-30(4-2)17-18-33-23-14-12-21(13-15-23)28-26-27-19-20-11-16-24(32)31(25(20)29-26)22-9-7-5-6-8-10-22/h11-16,19,22H,3-10,17-18H2,1-2H3,(H,27,28,29)
InChIKeyDIFKCOBOSFUEIW-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.15
Rot. Bonds9

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

8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330246) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330246
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C26H35N5O2/c1-3-30(4-2)17-18-33-23-14-12-21(13-15-23)28-26-27-19-20-11-16-24(32)31(25(20)29-26)22-9-7-5-6-8-10-22/h11-16,19,22H,3-10,17-18H2,1-2H3,(H,27,28,29)
InChIKeyDIFKCOBOSFUEIW-UHFFFAOYSA-N
XLogP5.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 5330246) is 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)cc1.
What is the InChIKey of 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DIFKCOBOSFUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-3-30(4-2)17-18-33-23-14-12-21(13-15-23)28-26-27-19-20-11-16-24(32)31(25(20)29-26)22-9-7-5-6-8-10-22/h11-16,19,22H,3-10,17-18H2,1-2H3,(H,27,28,29).
What are the key properties of 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 449.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cycloheptyl-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).