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

C27H31N9O — CID 166636139

IUPAC[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C27H31N9O/c1-18(2)35-11-13-36(14-12-35)26(37)20-6-8-24(30-16-20)33-27-28-10-9-21(32-27)19-5-7-22-23(15-19)31-25(17-29-22)34(3)4/h5-10,15-18H,11-14H2,1-4H3,(H,28,30,32,33)
InChIKeyLQEQTMUEDFLDQN-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.46
Rot. Bonds6

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

[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166636139) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166636139
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C27H31N9O/c1-18(2)35-11-13-36(14-12-35)26(37)20-6-8-24(30-16-20)33-27-28-10-9-21(32-27)19-5-7-22-23(15-19)31-25(17-29-22)34(3)4/h5-10,15-18H,11-14H2,1-4H3,(H,28,30,32,33)
InChIKeyLQEQTMUEDFLDQN-UHFFFAOYSA-N
XLogP3.46
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.46
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]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166636139) is [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-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]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is LQEQTMUEDFLDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c1-18(2)35-11-13-36(14-12-35)26(37)20-6-8-24(30-16-20)33-27-28-10-9-21(32-27)19-5-7-22-23(15-19)31-25(17-29-22)34(3)4/h5-10,15-18H,11-14H2,1-4H3,(H,28,30,32,33).
What are the key properties of [6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 497.61 g/mol, XLogP of 3.46, 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]pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166636139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).