8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C33H39FN6O3 — CID 71249775

IUPAC8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCn1c(=O)c(-c2ccc(C3CCOCC3)cc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C33H39FN6O3/c1-38(2)12-13-40-31-25(18-28(32(40)41)27-9-6-24(19-29(27)34)22-10-15-42-16-11-22)20-35-33(37-31)36-26-7-4-23(5-8-26)30-21-39(3)14-17-43-30/h4-9,18-20,22,30H,10-17,21H2,1-3H3,(H,35,36,37)
InChIKeyGAFXIGCJSAWLHQ-UHFFFAOYSA-N
MW586.71 g/mol
LogP4.80
Rot. Bonds8

About 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249775) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249775
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Name8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCn1c(=O)c(-c2ccc(C3CCOCC3)cc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C33H39FN6O3/c1-38(2)12-13-40-31-25(18-28(32(40)41)27-9-6-24(19-29(27)34)22-10-15-42-16-11-22)20-35-33(37-31)36-26-7-4-23(5-8-26)30-21-39(3)14-17-43-30/h4-9,18-20,22,30H,10-17,21H2,1-3H3,(H,35,36,37)
InChIKeyGAFXIGCJSAWLHQ-UHFFFAOYSA-N
XLogP4.80
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 71249775) is 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN(C)CCn1c(=O)c(-c2ccc(C3CCOCC3)cc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.
What is the InChIKey of 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GAFXIGCJSAWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-38(2)12-13-40-31-25(18-28(32(40)41)27-9-6-24(19-29(27)34)22-10-15-42-16-11-22)20-35-33(37-31)36-26-7-4-23(5-8-26)30-21-39(3)14-17-43-30/h4-9,18-20,22,30H,10-17,21H2,1-3H3,(H,35,36,37).
What are the key properties of 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 586.71 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).