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

C25H28FN7O3 — CID 70319642

IUPAC3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCNc2cccc(F)n2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C25H28FN7O3/c1-3-12-36-13-11-33-19-14-18(17-7-8-22(35-2)29-15-17)16-30-23(19)32-24(25(33)34)28-10-9-27-21-6-4-5-20(26)31-21/h4-8,14-16H,3,9-13H2,1-2H3,(H,27,31)(H,28,30,32)
InChIKeyXFSFQGSCNMVBNO-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.35
Rot. Bonds12

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

3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (PubChem CID 70319642) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
PubChem CID70319642
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCNc2cccc(F)n2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C25H28FN7O3/c1-3-12-36-13-11-33-19-14-18(17-7-8-22(35-2)29-15-17)16-30-23(19)32-24(25(33)34)28-10-9-27-21-6-4-5-20(26)31-21/h4-8,14-16H,3,9-13H2,1-2H3,(H,27,31)(H,28,30,32)
InChIKeyXFSFQGSCNMVBNO-UHFFFAOYSA-N
XLogP3.35
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (CID 70319642) is 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCNc2cccc(F)n2)nc2ncc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
The InChIKey is XFSFQGSCNMVBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-3-12-36-13-11-33-19-14-18(17-7-8-22(35-2)29-15-17)16-30-23(19)32-24(25(33)34)28-10-9-27-21-6-4-5-20(26)31-21/h4-8,14-16H,3,9-13H2,1-2H3,(H,27,31)(H,28,30,32).
What are the key properties of 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?
3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one has a molecular weight of 493.54 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 70319642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).