4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one

C25H27FN6O2 — CID 70318657

IUPAC4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(NCCC2CCOCC2)nc2ccc(-c3ccc(F)nc3)nc2n1CC1C=CC=NC1
InChIInChI=1S/C25H27FN6O2/c26-22-6-3-19(15-29-22)20-4-5-21-24(31-20)32(16-18-2-1-10-27-14-18)25(33)23(30-21)28-11-7-17-8-12-34-13-9-17/h1-6,10,15,17-18H,7-9,11-14,16H2,(H,28,30)
InChIKeyNTYYIBCQHQLXRJ-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.48
Rot. Bonds7

About 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one

4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one (PubChem CID 70318657) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one
PubChem CID70318657
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one
SMILESO=c1c(NCCC2CCOCC2)nc2ccc(-c3ccc(F)nc3)nc2n1CC1C=CC=NC1
InChIInChI=1S/C25H27FN6O2/c26-22-6-3-19(15-29-22)20-4-5-21-24(31-20)32(16-18-2-1-10-27-14-18)25(33)23(30-21)28-11-7-17-8-12-34-13-9-17/h1-6,10,15,17-18H,7-9,11-14,16H2,(H,28,30)
InChIKeyNTYYIBCQHQLXRJ-UHFFFAOYSA-N
XLogP3.48
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one (CID 70318657) is 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one is O=c1c(NCCC2CCOCC2)nc2ccc(-c3ccc(F)nc3)nc2n1CC1C=CC=NC1.
What is the InChIKey of 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one?
The InChIKey is NTYYIBCQHQLXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-22-6-3-19(15-29-22)20-4-5-21-24(31-20)32(16-18-2-1-10-27-14-18)25(33)23(30-21)28-11-7-17-8-12-34-13-9-17/h1-6,10,15,17-18H,7-9,11-14,16H2,(H,28,30).
What are the key properties of 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one?
4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one has a molecular weight of 462.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydropyridin-3-ylmethyl)-6-(6-fluoro-3-pyridinyl)-2-[2-(oxan-4-yl)ethylamino]pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 70318657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).