2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

C22H20FN5O2 — CID 20626843

IUPAC2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NCCc3ccc(N)cc3)nc21
InChIInChI=1S/C22H20FN5O2/c1-28-20-15(12-19(21(28)29)30-18-5-3-2-4-17(18)23)13-26-22(27-20)25-11-10-14-6-8-16(24)9-7-14/h2-9,12-13H,10-11,24H2,1H3,(H,25,26,27)
InChIKeyXDNBBGXWZTXGJD-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.50
Rot. Bonds6

About 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626843) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626843
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NCCc3ccc(N)cc3)nc21
InChIInChI=1S/C22H20FN5O2/c1-28-20-15(12-19(21(28)29)30-18-5-3-2-4-17(18)23)13-26-22(27-20)25-11-10-14-6-8-16(24)9-7-14/h2-9,12-13H,10-11,24H2,1H3,(H,25,26,27)
InChIKeyXDNBBGXWZTXGJD-UHFFFAOYSA-N
XLogP3.50
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 20626843) is 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NCCc3ccc(N)cc3)nc21.
What is the InChIKey of 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XDNBBGXWZTXGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-28-20-15(12-19(21(28)29)30-18-5-3-2-4-17(18)23)13-26-22(27-20)25-11-10-14-6-8-16(24)9-7-14/h2-9,12-13H,10-11,24H2,1H3,(H,25,26,27).
What are the key properties of 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 405.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).