[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C27H30FN9O — CID 166626758

IUPAC[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C27H30FN9O/c1-17(2)36-9-11-37(12-10-36)26(38)19-6-8-23(30-14-19)33-27-31-15-20(28)25(34-27)18-5-7-21-22(13-18)32-24(16-29-21)35(3)4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31,33,34)
InChIKeyDEIFYFMWJVRUHV-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.60
Rot. Bonds6

About [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166626758) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166626758
Molecular FormulaC27H30FN9O
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C27H30FN9O/c1-17(2)36-9-11-37(12-10-36)26(38)19-6-8-23(30-14-19)33-27-31-15-20(28)25(34-27)18-5-7-21-22(13-18)32-24(16-29-21)35(3)4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31,33,34)
InChIKeyDEIFYFMWJVRUHV-UHFFFAOYSA-N
XLogP3.60
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166626758) is [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is DEIFYFMWJVRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O/c1-17(2)36-9-11-37(12-10-36)26(38)19-6-8-23(30-14-19)33-27-31-15-20(28)25(34-27)18-5-7-21-22(13-18)32-24(16-29-21)35(3)4/h5-8,13-17H,9-12H2,1-4H3,(H,30,31,33,34).
What are the key properties of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 515.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166626758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).