(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine

C27H37N9O — CID 156702760

IUPAC(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine
SMILESCc1ccc(N2C[C@H](CN3CCN(c4ccnc(N5CCNCC5)n4)CC3)O[C@H](C)C2)c2nccnc12
InChIInChI=1S/C27H37N9O/c1-20-3-4-23(26-25(20)29-7-8-30-26)36-17-21(2)37-22(19-36)18-33-13-15-34(16-14-33)24-5-6-31-27(32-24)35-11-9-28-10-12-35/h3-8,21-22,28H,9-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyWAWQFECSMXIEMK-YADHBBJMSA-N
MW503.66 g/mol
LogP1.55
Rot. Bonds5

About (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine

(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine (PubChem CID 156702760) has the molecular formula C27H37N9O and a molecular weight of 503.66 g/mol. Its IUPAC name is (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine
PubChem CID156702760
Molecular FormulaC27H37N9O
Molecular Weight503.66 g/mol
Exact Mass503.31
IUPAC Name(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine
SMILESCc1ccc(N2C[C@H](CN3CCN(c4ccnc(N5CCNCC5)n4)CC3)O[C@H](C)C2)c2nccnc12
InChIInChI=1S/C27H37N9O/c1-20-3-4-23(26-25(20)29-7-8-30-26)36-17-21(2)37-22(19-36)18-33-13-15-34(16-14-33)24-5-6-31-27(32-24)35-11-9-28-10-12-35/h3-8,21-22,28H,9-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyWAWQFECSMXIEMK-YADHBBJMSA-N
XLogP1.55
TPSA85.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

(2R,6S)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-pyrido[2,3-b]pyrazin-8-ylmorpholine
CID 129240999
5-[(2S,6R)-2-[[4-[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702799
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
8-[(2S,6R)-2-[[4-[4-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 156702777
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897656
5-[2-methyl-6-[[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275701
8-[2-methyl-6-[[4-[(6S)-6-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 146276005
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-piperazin-1-ylpyrimidine
CID 123348246
8-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329690
5-[(2R,6S)-2-methyl-6-[[4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275969
5-[(2S,6R)-2-[[4-[2-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylpyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702725

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The IUPAC name of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine (CID 156702760) is (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine.
What is the SMILES notation for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The canonical SMILES for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine is Cc1ccc(N2C[C@H](CN3CCN(c4ccnc(N5CCNCC5)n4)CC3)O[C@H](C)C2)c2nccnc12.
What is the InChIKey of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The InChIKey is WAWQFECSMXIEMK-YADHBBJMSA-N. The full InChI is InChI=1S/C27H37N9O/c1-20-3-4-23(26-25(20)29-7-8-30-26)36-17-21(2)37-22(19-36)18-33-13-15-34(16-14-33)24-5-6-31-27(32-24)35-11-9-28-10-12-35/h3-8,21-22,28H,9-19H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine has a molecular weight of 503.66 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine is sourced from PubChem (CID 156702760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).