[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

C28H32FN9O — CID 166627597

IUPAC[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(CC)CC)nc5c4)n3)nc2)CC1
InChIInChI=1S/C28H32FN9O/c1-4-36-11-13-38(14-12-36)27(39)20-8-10-24(31-16-20)34-28-32-17-21(29)26(35-28)19-7-9-22-23(15-19)33-25(18-30-22)37(5-2)6-3/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,31,32,34,35)
InChIKeyVGUSDTHMMMIGPF-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.99
Rot. Bonds8

About [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 166627597) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID166627597
Molecular FormulaC28H32FN9O
Molecular Weight529.62 g/mol
Exact Mass529.27
IUPAC Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(CC)CC)nc5c4)n3)nc2)CC1
InChIInChI=1S/C28H32FN9O/c1-4-36-11-13-38(14-12-36)27(39)20-8-10-24(31-16-20)34-28-32-17-21(29)26(35-28)19-7-9-22-23(15-19)33-25(18-30-22)37(5-2)6-3/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,31,32,34,35)
InChIKeyVGUSDTHMMMIGPF-UHFFFAOYSA-N
XLogP3.99
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 166627597) is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(CC)CC)nc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is VGUSDTHMMMIGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-4-36-11-13-38(14-12-36)27(39)20-8-10-24(31-16-20)34-28-32-17-21(29)26(35-28)19-7-9-22-23(15-19)33-25(18-30-22)37(5-2)6-3/h7-10,15-18H,4-6,11-14H2,1-3H3,(H,31,32,34,35).
What are the key properties of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 529.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 166627597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).