2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

C22H22F3N5O2 — CID 162516084

IUPAC2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3=CCOCC3)nnc2n1
InChIInChI=1S/C22H22F3N5O2/c1-12(15-4-3-5-17(19(15)23)22(24,25)11-31)26-20-16-10-18(14-6-8-32-9-7-14)29-30-21(16)28-13(2)27-20/h3-6,10,12,31H,7-9,11H2,1-2H3,(H,26,27,28,30)/t12-/m1/s1
InChIKeyMNEGWBLFFAMGJD-GFCCVEGCSA-N
MW445.45 g/mol
LogP3.93
Rot. Bonds6

About 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (PubChem CID 162516084) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
PubChem CID162516084
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3=CCOCC3)nnc2n1
InChIInChI=1S/C22H22F3N5O2/c1-12(15-4-3-5-17(19(15)23)22(24,25)11-31)26-20-16-10-18(14-6-8-32-9-7-14)29-30-21(16)28-13(2)27-20/h3-6,10,12,31H,7-9,11H2,1-2H3,(H,26,27,28,30)/t12-/m1/s1
InChIKeyMNEGWBLFFAMGJD-GFCCVEGCSA-N
XLogP3.93
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol with MolForge

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Related Compounds

2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol
CID 166889456
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]ethanol
CID 156547605
2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-yl]amino]ethyl]phenyl]ethanol
CID 175376906
1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
CID 175195097
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166073121
2-[3-[(1R)-1-[[3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170114740
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
CID 167258883
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-7-(3,6-dihydro-2H-pyran-4-yl)-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 171415405
N-[(1R)-1-[3-[2-(azetidin-1-yl)-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-cyclopropyl-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine;curium
CID 164919171

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (CID 162516084) is 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(C3=CCOCC3)nnc2n1.
What is the InChIKey of 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The InChIKey is MNEGWBLFFAMGJD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12(15-4-3-5-17(19(15)23)22(24,25)11-31)26-20-16-10-18(14-6-8-32-9-7-14)29-30-21(16)28-13(2)27-20/h3-6,10,12,31H,7-9,11H2,1-2H3,(H,26,27,28,30)/t12-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol has a molecular weight of 445.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is sourced from PubChem (CID 162516084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).