8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione

C44H51F2N9O5 — CID 155582568

IUPAC8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione
SMILESCOC(Nc1cn(C2CCC(=CNCCCCCCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5)cc3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12
InChIInChI=1S/C44H51F2N9O5/c1-58-44(34-27-48-54-20-18-37(50-42(34)54)53-21-23-59-24-22-53)49-35-28-55(52-40(35)41(45)46)32-14-10-30(11-15-32)26-47-19-5-3-2-4-7-29-12-16-33(17-13-29)60-36-9-6-8-31-25-38(56)51-43(57)39(31)36/h6,8-9,12-13,16-18,20,26-28,32,41,44,47,49H,2-5,7,10-11,14-15,19,21-25H2,1H3,(H,51,56,57)/b30-26-
InChIKeyQZCMSNSLKSDMLK-BXVZCJGGSA-N
MW823.95 g/mol
LogP7.45
Rot. Bonds17

About 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione

8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione (PubChem CID 155582568) has the molecular formula C44H51F2N9O5 and a molecular weight of 823.95 g/mol. Its IUPAC name is 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione
PubChem CID155582568
Molecular FormulaC44H51F2N9O5
Molecular Weight823.95 g/mol
Exact Mass823.40
IUPAC Name8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione
SMILESCOC(Nc1cn(C2CCC(=CNCCCCCCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5)cc3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12
InChIInChI=1S/C44H51F2N9O5/c1-58-44(34-27-48-54-20-18-37(50-42(34)54)53-21-23-59-24-22-53)49-35-28-55(52-40(35)41(45)46)32-14-10-30(11-15-32)26-47-19-5-3-2-4-7-29-12-16-33(17-13-29)60-36-9-6-8-31-25-38(56)51-43(57)39(31)36/h6,8-9,12-13,16-18,20,26-28,32,41,44,47,49H,2-5,7,10-11,14-15,19,21-25H2,1H3,(H,51,56,57)/b30-26-
InChIKeyQZCMSNSLKSDMLK-BXVZCJGGSA-N
XLogP7.45
TPSA149.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.95
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90643911
5-(2-(2-(2-(4-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethoxy)ethoxy)ethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 139465964
3-(5-{2-[2-(2-{4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}ethoxy)ethoxy]ethoxy}-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139466026
7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 148108443
9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]nonanamide
CID 148676947
6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 153403654
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide
CID 153403664
US11155557, Example 57
CID 135186609
US11155557, Example 3
CID 135191775
US10307426, Example 8
CID 135378786
US10307426, Example 12
CID 135378874
4-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 137648637

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione?
The IUPAC name of 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione (CID 155582568) is 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione is COC(Nc1cn(C2CCC(=CNCCCCCCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5)cc3)CC2)nc1C(F)F)c1cnn2ccc(N3CCOCC3)nc12.
What is the InChIKey of 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione?
The InChIKey is QZCMSNSLKSDMLK-BXVZCJGGSA-N. The full InChI is InChI=1S/C44H51F2N9O5/c1-58-44(34-27-48-54-20-18-37(50-42(34)54)53-21-23-59-24-22-53)49-35-28-55(52-40(35)41(45)46)32-14-10-30(11-15-32)26-47-19-5-3-2-4-7-29-12-16-33(17-13-29)60-36-9-6-8-31-25-38(56)51-43(57)39(31)36/h6,8-9,12-13,16-18,20,26-28,32,41,44,47,49H,2-5,7,10-11,14-15,19,21-25H2,1H3,(H,51,56,57)/b30-26-.
What are the key properties of 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione?
8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione has a molecular weight of 823.95 g/mol, XLogP of 7.45, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 155582568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).