4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one

C21H21ClFN5O2 — CID 118577581

IUPAC4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1c(CCNc2ncnc3cccnc23)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/C21H21ClFN5O2/c1-2-30-20-12(8-14(22)18(23)17(20)13-9-16(29)26-10-13)5-7-25-21-19-15(27-11-28-21)4-3-6-24-19/h3-4,6,8,11,13H,2,5,7,9-10H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyJAJCZDRDXGLKPJ-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.47
Rot. Bonds7

About 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one

4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one (PubChem CID 118577581) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
PubChem CID118577581
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESCCOc1c(CCNc2ncnc3cccnc23)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/C21H21ClFN5O2/c1-2-30-20-12(8-14(22)18(23)17(20)13-9-16(29)26-10-13)5-7-25-21-19-15(27-11-28-21)4-3-6-24-19/h3-4,6,8,11,13H,2,5,7,9-10H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyJAJCZDRDXGLKPJ-UHFFFAOYSA-N
XLogP3.47
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one (CID 118577581) is 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one is CCOc1c(CCNc2ncnc3cccnc23)cc(Cl)c(F)c1C1CNC(=O)C1.
What is the InChIKey of 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is JAJCZDRDXGLKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-2-30-20-12(8-14(22)18(23)17(20)13-9-16(29)26-10-13)5-7-25-21-19-15(27-11-28-21)4-3-6-24-19/h3-4,6,8,11,13H,2,5,7,9-10H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one?
4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 429.88 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118577581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).