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

C24H26ClFN8O2S — CID 169186563

IUPACN-[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
SMILESCC(C)c1c(F)cc(N2CC(NS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12
InChIInChI=1S/C24H26ClFN8O2S/c1-13(2)22-15-7-21(29-20-5-6-27-24(30-20)17-12-33(3)31-23(17)25)28-9-16(15)19(8-18(22)26)34-10-14(11-34)32-37(4,35)36/h5-9,12-14,32H,10-11H2,1-4H3,(H,27,28,29,30)
InChIKeyCTYJRCUOYXQIFW-UHFFFAOYSA-N
MW545.04 g/mol
LogP3.82
Rot. Bonds7

About 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

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 (PubChem CID 169186563) has the molecular formula C24H26ClFN8O2S and a molecular weight of 545.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169186563
Molecular FormulaC24H26ClFN8O2S
Molecular Weight545.04 g/mol
Exact Mass544.16
IUPAC NameN-[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
SMILESCC(C)c1c(F)cc(N2CC(NS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12
InChIInChI=1S/C24H26ClFN8O2S/c1-13(2)22-15-7-21(29-20-5-6-27-24(30-20)17-12-33(3)31-23(17)25)28-9-16(15)19(8-18(22)26)34-10-14(11-34)32-37(4,35)36/h5-9,12-14,32H,10-11H2,1-4H3,(H,27,28,29,30)
InChIKeyCTYJRCUOYXQIFW-UHFFFAOYSA-N
XLogP3.82
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(F)cc(N2CC(NS(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cn(C)nc4Cl)n3)cc12.
What is the InChIKey of 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?
The InChIKey is CTYJRCUOYXQIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN8O2S/c1-13(2)22-15-7-21(29-20-5-6-27-24(30-20)17-12-33(3)31-23(17)25)28-9-16(15)19(8-18(22)26)34-10-14(11-34)32-37(4,35)36/h5-9,12-14,32H,10-11H2,1-4H3,(H,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 545.04 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169186563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).