potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane

C63H92FKN7O5- — CID 177363185

IUPACpotassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane
SMILESCC=O.CCC(C)C(=O)CCC(C)C.CCC(C)C(C)(C)C.[H]/[C-]=C(C(/C)=C1\[CH-]OCCN1C(C)=O)\N1CCc2cnc(Nc3ccc(N4CCN(C5CN(c6cc(C(=C)C)c(C(=O)CC)cc6F)C5)CC4)cc3)cc2C1.[K+]
InChIInChI=1S/C43H50FN7O3.C10H20O.C8H18.C2H4O.K/c1-7-42(53)38-21-39(44)40(22-37(38)28(2)3)50-25-36(26-50)48-16-14-47(15-17-48)35-10-8-34(9-11-35)46-43-20-33-24-49(13-12-32(33)23-45-43)30(5)29(4)41-27-54-19-18-51(41)31(6)52;1-5-9(4)10(11)7-6-8(2)3;1-6-7(2)8(3,4)5;1-2-3;/h5,8-11,20-23,27,36H,2,7,12-19,24-26H2,1,3-4,6H3,(H,45,46);8-9H,5-7H2,1-4H3;7H,6H2,1-5H3;2H,1H3;/q-2;;;;+1/b41-29+;;;;
InChIKeyURYDARAQLKBZND-BTRKKXDCSA-N
MW1085.57 g/mol
LogP9.92
Rot. Bonds16

About potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane

potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane (PubChem CID 177363185) has the molecular formula C63H92FKN7O5- and a molecular weight of 1085.57 g/mol. Its IUPAC name is potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane.

Molecular Properties

Compound Namepotassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane
PubChem CID177363185
Molecular FormulaC63H92FKN7O5-
Molecular Weight1085.57 g/mol
Exact Mass1084.68
IUPAC Namepotassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane
SMILESCC=O.CCC(C)C(=O)CCC(C)C.CCC(C)C(C)(C)C.[H]/[C-]=C(C(/C)=C1\[CH-]OCCN1C(C)=O)\N1CCc2cnc(Nc3ccc(N4CCN(C5CN(c6cc(C(=C)C)c(C(=O)CC)cc6F)C5)CC4)cc3)cc2C1.[K+]
InChIInChI=1S/C43H50FN7O3.C10H20O.C8H18.C2H4O.K/c1-7-42(53)38-21-39(44)40(22-37(38)28(2)3)50-25-36(26-50)48-16-14-47(15-17-48)35-10-8-34(9-11-35)46-43-20-33-24-49(13-12-32(33)23-45-43)30(5)29(4)41-27-54-19-18-51(41)31(6)52;1-5-9(4)10(11)7-6-8(2)3;1-6-7(2)8(3,4)5;1-2-3;/h5,8-11,20-23,27,36H,2,7,12-19,24-26H2,1,3-4,6H3,(H,45,46);8-9H,5-7H2,1-4H3;7H,6H2,1-5H3;2H,1H3;/q-2;;;;+1/b41-29+;;;;
InChIKeyURYDARAQLKBZND-BTRKKXDCSA-N
XLogP9.92
TPSA118.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.57
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane with MolForge

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Related Compounds

3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde
CID 177363133
tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177361976
3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen
CID 177363485
ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione
CID 177364349
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 67501584
5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen
CID 177362600
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[2-[2-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]isoindole-1,3-dione
CID 177361968
3-[6-[3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170010584
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
CID 57335247
3-[6-[3-[4-[4-[4-[[2-(3,3-difluoroprop-2-enyl)-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxopyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]piperidin-1-yl]azetidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170003961
tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 170324951
1-[4-[4-[[6-[(furan-2-ylmethylamino)methyl]-7-pentan-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70950970

Frequently Asked Questions

What is the IUPAC name of potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane?
The IUPAC name of potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane (CID 177363185) is potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane.
What is the SMILES notation for potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane?
The canonical SMILES for potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane is CC=O.CCC(C)C(=O)CCC(C)C.CCC(C)C(C)(C)C.[H]/[C-]=C(C(/C)=C1\[CH-]OCCN1C(C)=O)\N1CCc2cnc(Nc3ccc(N4CCN(C5CN(c6cc(C(=C)C)c(C(=O)CC)cc6F)C5)CC4)cc3)cc2C1.[K+].
What is the InChIKey of potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane?
The InChIKey is URYDARAQLKBZND-BTRKKXDCSA-N. The full InChI is InChI=1S/C43H50FN7O3.C10H20O.C8H18.C2H4O.K/c1-7-42(53)38-21-39(44)40(22-37(38)28(2)3)50-25-36(26-50)48-16-14-47(15-17-48)35-10-8-34(9-11-35)46-43-20-33-24-49(13-12-32(33)23-45-43)30(5)29(4)41-27-54-19-18-51(41)31(6)52;1-5-9(4)10(11)7-6-8(2)3;1-6-7(2)8(3,4)5;1-2-3;/h5,8-11,20-23,27,36H,2,7,12-19,24-26H2,1,3-4,6H3,(H,45,46);8-9H,5-7H2,1-4H3;7H,6H2,1-5H3;2H,1H3;/q-2;;;;+1/b41-29+;;;;.
What are the key properties of potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane?
potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane has a molecular weight of 1085.57 g/mol, XLogP of 9.92, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;acetaldehyde;1-[4-[3-[4-[4-[[6-[(3E)-3-(4-acetylmorpholin-2-id-3-ylidene)but-1-en-2-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-prop-1-en-2-ylphenyl]propan-1-one;3,7-dimethyloctan-4-one;2,2,3-trimethylpentane is sourced from PubChem (CID 177363185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).