6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

C26H24ClF4N7O2 — CID 169118337

IUPAC6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESCc1nc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)nc(N)c1Cl
InChIInChI=1S/C26H24ClF4N7O2/c1-12-21(27)22(32)36-23(34-12)17-8-14-5-6-38(25(40)16(14)9-18(17)28)11-13-3-2-4-15(7-13)35-19-10-33-37-24(39)20(19)26(29,30)31/h5-6,8-10,13,15H,2-4,7,11H2,1H3,(H2,32,34,36)(H2,35,37,39)/t13-,15+/m1/s1
InChIKeyLSHFUSZHADEATL-HIFRSBDPSA-N
MW577.97 g/mol
LogP4.91
Rot. Bonds5

About 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 169118337) has the molecular formula C26H24ClF4N7O2 and a molecular weight of 577.97 g/mol. Its IUPAC name is 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
PubChem CID169118337
Molecular FormulaC26H24ClF4N7O2
Molecular Weight577.97 g/mol
Exact Mass577.16
IUPAC Name6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESCc1nc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)nc(N)c1Cl
InChIInChI=1S/C26H24ClF4N7O2/c1-12-21(27)22(32)36-23(34-12)17-8-14-5-6-38(25(40)16(14)9-18(17)28)11-13-3-2-4-15(7-13)35-19-10-33-37-24(39)20(19)26(29,30)31/h5-6,8-10,13,15H,2-4,7,11H2,1H3,(H2,32,34,36)(H2,35,37,39)/t13-,15+/m1/s1
InChIKeyLSHFUSZHADEATL-HIFRSBDPSA-N
XLogP4.91
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.97
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
CID 169118343
6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170050572
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 170052702
8-cyclopentyl-2-[2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]ethylamino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 178311128
N-(1-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 91817808
7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 142736888
4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 142736938
(E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide
CID 147375730
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde
CID 169118115
6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 169118127
4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118128
7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118129

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The IUPAC name of 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 169118337) is 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The canonical SMILES for 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is Cc1nc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)nc(N)c1Cl.
What is the InChIKey of 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The InChIKey is LSHFUSZHADEATL-HIFRSBDPSA-N. The full InChI is InChI=1S/C26H24ClF4N7O2/c1-12-21(27)22(32)36-23(34-12)17-8-14-5-6-38(25(40)16(14)9-18(17)28)11-13-3-2-4-15(7-13)35-19-10-33-37-24(39)20(19)26(29,30)31/h5-6,8-10,13,15H,2-4,7,11H2,1H3,(H2,32,34,36)(H2,35,37,39)/t13-,15+/m1/s1.
What are the key properties of 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 577.97 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5-chloro-6-methylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169118337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).