N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide

C27H33FN8O2S — CID 176652343

IUPACN-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide
SMILESCc1nn(C)cc1-c1nccc(Nc2cc3c(C(C)C)c(F)cc(N4C[C@@H](CNS(C)(=O)=O)[C@H]4C)c3cn2)n1
InChIInChI=1S/C27H33FN8O2S/c1-15(2)26-19-9-25(32-24-7-8-29-27(33-24)21-14-35(5)34-16(21)3)30-12-20(19)23(10-22(26)28)36-13-18(17(36)4)11-31-39(6,37)38/h7-10,12,14-15,17-18,31H,11,13H2,1-6H3,(H,29,30,32,33)/t17-,18-/m1/s1
InChIKeyHYXUEUQHIPAKLS-QZTJIDSGSA-N
MW552.68 g/mol
LogP4.11
Rot. Bonds8

About N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide

N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide (PubChem CID 176652343) has the molecular formula C27H33FN8O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide
PubChem CID176652343
Molecular FormulaC27H33FN8O2S
Molecular Weight552.68 g/mol
Exact Mass552.24
IUPAC NameN-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide
SMILESCc1nn(C)cc1-c1nccc(Nc2cc3c(C(C)C)c(F)cc(N4C[C@@H](CNS(C)(=O)=O)[C@H]4C)c3cn2)n1
InChIInChI=1S/C27H33FN8O2S/c1-15(2)26-19-9-25(32-24-7-8-29-27(33-24)21-14-35(5)34-16(21)3)30-12-20(19)23(10-22(26)28)36-13-18(17(36)4)11-31-39(6,37)38/h7-10,12,14-15,17-18,31H,11,13H2,1-6H3,(H,29,30,32,33)/t17-,18-/m1/s1
InChIKeyHYXUEUQHIPAKLS-QZTJIDSGSA-N
XLogP4.11
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]methanesulfonamide
CID 169186563
N-[[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide
CID 171773761
N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167483683
[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonyl fluoride
CID 169186518
N-[(2R,3S)-1-[3-[[2-[3-chloro-1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methanesulfonamide
CID 167483660
N-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167483674
3-[(2R,3S)-1-[3-[[2-(3-chloro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-1,3-oxazolidin-2-one
CID 167483665
N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 169186578
(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one
CID 167440705
8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-N-[2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167483699
N-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167434983
N-[2-[1-[[1-(fluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167483730

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide (CID 176652343) is N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide is Cc1nn(C)cc1-c1nccc(Nc2cc3c(C(C)C)c(F)cc(N4C[C@@H](CNS(C)(=O)=O)[C@H]4C)c3cn2)n1.
What is the InChIKey of N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide?
The InChIKey is HYXUEUQHIPAKLS-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H33FN8O2S/c1-15(2)26-19-9-25(32-24-7-8-29-27(33-24)21-14-35(5)34-16(21)3)30-12-20(19)23(10-22(26)28)36-13-18(17(36)4)11-31-39(6,37)38/h7-10,12,14-15,17-18,31H,11,13H2,1-6H3,(H,29,30,32,33)/t17-,18-/m1/s1.
What are the key properties of N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide?
N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-[3-[[2-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]amino]-6-fluoro-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 176652343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).