2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H28FN5O2S — CID 175197901

IUPAC2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESC[C@@H]1CNC[C@](C)(c2ccc3c(=O)n(C4CC4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)O1
InChIInChI=1S/C29H28FN5O2S/c1-17-14-32-16-29(2,37-17)19-6-11-22-23(12-19)24(15-35(27(22)36)21-9-10-21)34(3)28-33-26(25(13-31)38-28)18-4-7-20(30)8-5-18/h4-8,11-12,15,17,21,32H,9-10,14,16H2,1-3H3/t17-,29-/m1/s1
InChIKeyQVOFGVMXGRABIW-CQGGRAHPSA-N
MW529.64 g/mol
LogP5.46
Rot. Bonds5

About 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175197901) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID175197901
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESC[C@@H]1CNC[C@](C)(c2ccc3c(=O)n(C4CC4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)O1
InChIInChI=1S/C29H28FN5O2S/c1-17-14-32-16-29(2,37-17)19-6-11-22-23(12-19)24(15-35(27(22)36)21-9-10-21)34(3)28-33-26(25(13-31)38-28)18-4-7-20(30)8-5-18/h4-8,11-12,15,17,21,32H,9-10,14,16H2,1-3H3/t17-,29-/m1/s1
InChIKeyQVOFGVMXGRABIW-CQGGRAHPSA-N
XLogP5.46
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367198
ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
CID 155378132
2-[[2-cyclopropyl-6-[1-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-oxoethyl]piperidin-4-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367331
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378144
ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
CID 155378113
4-(4-fluorophenyl)-2-[[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378158
2-[[7-(2,6-diazaspiro[3.3]heptan-2-yl)-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630665
2-[[6-(2,2-dimethylpiperidin-4-yl)-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 122497275
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
2-[[2-cyclopropyl-5-[2-(1-methylpiperidine-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 156509146
2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175197901) is 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is C[C@@H]1CNC[C@](C)(c2ccc3c(=O)n(C4CC4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)O1.
What is the InChIKey of 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is QVOFGVMXGRABIW-CQGGRAHPSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-17-14-32-16-29(2,37-17)19-6-11-22-23(12-19)24(15-35(27(22)36)21-9-10-21)34(3)28-33-26(25(13-31)38-28)18-4-7-20(30)8-5-18/h4-8,11-12,15,17,21,32H,9-10,14,16H2,1-3H3/t17-,29-/m1/s1.
What are the key properties of 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 529.64 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175197901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).