3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

C26H29FN6O3 — CID 70321011

IUPAC3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCNc2ccc(F)cc2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C26H29FN6O3/c1-3-13-36-14-12-33-22-15-19(18-4-9-23(35-2)30-16-18)17-31-24(22)32-25(26(33)34)29-11-10-28-21-7-5-20(27)6-8-21/h4-9,15-17,28H,3,10-14H2,1-2H3,(H,29,31,32)
InChIKeyOWHHWHLQEQYDDV-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.95
Rot. Bonds12

About 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (PubChem CID 70321011) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
PubChem CID70321011
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCNc2ccc(F)cc2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C26H29FN6O3/c1-3-13-36-14-12-33-22-15-19(18-4-9-23(35-2)30-16-18)17-31-24(22)32-25(26(33)34)29-11-10-28-21-7-5-20(27)6-8-21/h4-9,15-17,28H,3,10-14H2,1-2H3,(H,29,31,32)
InChIKeyOWHHWHLQEQYDDV-UHFFFAOYSA-N
XLogP3.95
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (CID 70321011) is 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCNc2ccc(F)cc2)nc2ncc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The InChIKey is OWHHWHLQEQYDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-3-13-36-14-12-33-22-15-19(18-4-9-23(35-2)30-16-18)17-31-24(22)32-25(26(33)34)29-11-10-28-21-7-5-20(27)6-8-21/h4-9,15-17,28H,3,10-14H2,1-2H3,(H,29,31,32).
What are the key properties of 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one has a molecular weight of 492.56 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoroanilino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 70321011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).