1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

C26H31F2N7O2 — CID 78012389

IUPAC1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
SMILESCCN1CCN(c2ccc(-c3cc4nccnc4c(NCC4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
InChIInChI=1S/C26H31F2N7O2/c1-2-33-9-11-34(12-10-33)19-5-3-18(4-6-19)21-15-22-23(30-8-7-29-22)25(32-21)31-16-20-17-35(13-14-37-20)26(36)24(27)28/h3-8,15,20,24H,2,9-14,16-17H2,1H3,(H,31,32)
InChIKeyRFXMPWBPSBMXKF-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.74
Rot. Bonds7

About 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone

1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (PubChem CID 78012389) has the molecular formula C26H31F2N7O2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
PubChem CID78012389
Molecular FormulaC26H31F2N7O2
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
SMILESCCN1CCN(c2ccc(-c3cc4nccnc4c(NCC4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1
InChIInChI=1S/C26H31F2N7O2/c1-2-33-9-11-34(12-10-33)19-5-3-18(4-6-19)21-15-22-23(30-8-7-29-22)25(32-21)31-16-20-17-35(13-14-37-20)26(36)24(27)28/h3-8,15,20,24H,2,9-14,16-17H2,1H3,(H,31,32)
InChIKeyRFXMPWBPSBMXKF-UHFFFAOYSA-N
XLogP2.74
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

1-[(2R)-2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
CID 71113923
1-[(2R)-2-[[[7-[4-(4-acetylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone
CID 90126648
2,2-difluoro-1-[2-[[[7-[4-(methylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 78012356
2,2-difluoro-1-[(2R)-2-[[[7-(3-methyl-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 71113849
1-[(2R)-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 71113527
N-methyl-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxamide
CID 78012348
2-fluoro-2-methyl-1-[(2R)-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]propan-1-one
CID 71113795
2-fluoro-2-methyl-1-[2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]propan-1-one
CID 78012344
2-fluoro-1-[2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 78012352
1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]propan-1-one
CID 71113790
2-methoxy-1-[4-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 78012361
(2R)-2-[[[7-(3-fluoro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxamide
CID 71113817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone (CID 78012389) is 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is CCN1CCN(c2ccc(-c3cc4nccnc4c(NCC4CN(C(=O)C(F)F)CCO4)n3)cc2)CC1.
What is the InChIKey of 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
The InChIKey is RFXMPWBPSBMXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O2/c1-2-33-9-11-34(12-10-33)19-5-3-18(4-6-19)21-15-22-23(30-8-7-29-22)25(32-21)31-16-20-17-35(13-14-37-20)26(36)24(27)28/h3-8,15,20,24H,2,9-14,16-17H2,1H3,(H,31,32).
What are the key properties of 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone?
1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone has a molecular weight of 511.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[7-[4-(4-ethylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 78012389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).