2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone

C27H33F2N7O3 — CID 78012245

IUPAC2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESO=C(C(F)F)N1CCOC(CNc2nc(-c3ccc(N4CCN(CCCO)CC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C27H33F2N7O3/c28-25(29)27(38)36-13-15-39-21(18-36)17-32-26-24-23(30-6-7-31-24)16-22(33-26)19-2-4-20(5-3-19)35-11-9-34(10-12-35)8-1-14-37/h2-7,16,21,25,37H,1,8-15,17-18H2,(H,32,33)
InChIKeyPYGRUTHPJVSMDG-UHFFFAOYSA-N
MW541.60 g/mol
LogP2.10
Rot. Bonds9

About 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone

2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone (PubChem CID 78012245) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
PubChem CID78012245
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESO=C(C(F)F)N1CCOC(CNc2nc(-c3ccc(N4CCN(CCCO)CC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C27H33F2N7O3/c28-25(29)27(38)36-13-15-39-21(18-36)17-32-26-24-23(30-6-7-31-24)16-22(33-26)19-2-4-20(5-3-19)35-11-9-34(10-12-35)8-1-14-37/h2-7,16,21,25,37H,1,8-15,17-18H2,(H,32,33)
InChIKeyPYGRUTHPJVSMDG-UHFFFAOYSA-N
XLogP2.10
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone with MolForge

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Related Compounds

N-(4-(3-(4-(4-Morpholinopyrido[3,2-d]pyrimidin-2-yl)phenyl)ureido)phenyl)acetamide
CID 137635885
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-phenylurea
CID 137653212
N*1*-[7-(4-Morpholin-4-yl-phenyl)-[1,6]naphthyridin-5-yl]-propane-1,3-diamine
CID 9820420
4-(4-Benzylphenylamino)-6-(2-morpholinoethylamino)-1,7-naphthyridine-3-carbonitrile
CID 11496376
2-(((2S,6R)-2,6-dimethylmorpholino)methyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 44587934
(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239077
N-Ethyl-N'-(4-(4-((3S)-3-methylmorpholin-4-yl)-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-2-yl)phenyl)urea
CID 59239114
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239164
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 59239188
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239194
1-ethyl-3-[4-[4-[(3S)-3-ethylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239249
Urea, N-ethyl-N'-[4-[5,6,7,8-tetrahydro-4-(4-morpholinyl)-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-
CID 59239369

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone (CID 78012245) is 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone is O=C(C(F)F)N1CCOC(CNc2nc(-c3ccc(N4CCN(CCCO)CC4)cc3)cc3nccnc23)C1.
What is the InChIKey of 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
The InChIKey is PYGRUTHPJVSMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c28-25(29)27(38)36-13-15-39-21(18-36)17-32-26-24-23(30-6-7-31-24)16-22(33-26)19-2-4-20(5-3-19)35-11-9-34(10-12-35)8-1-14-37/h2-7,16,21,25,37H,1,8-15,17-18H2,(H,32,33).
What are the key properties of 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone?
2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone has a molecular weight of 541.60 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[2-[[[7-[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 78012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).