N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide

C25H29FN8O2S — CID 169186586

IUPACN-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1ccc(N2CC(N(C)S(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(C)c4F)n3)cc12
InChIInChI=1S/C25H29FN8O2S/c1-15(2)17-6-7-21(34-13-16(14-34)33(4)37(5,35)36)19-11-28-23(10-18(17)19)30-22-8-9-27-25(31-22)20-12-29-32(3)24(20)26/h6-12,15-16H,13-14H2,1-5H3,(H,27,28,30,31)
InChIKeyNZTFIIWPRZKPFL-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.51
Rot. Bonds7

About N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide

N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 169186586) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide
PubChem CID169186586
Molecular FormulaC25H29FN8O2S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC NameN-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1ccc(N2CC(N(C)S(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(C)c4F)n3)cc12
InChIInChI=1S/C25H29FN8O2S/c1-15(2)17-6-7-21(34-13-16(14-34)33(4)37(5,35)36)19-11-28-23(10-18(17)19)30-22-8-9-27-25(31-22)20-12-29-32(3)24(20)26/h6-12,15-16H,13-14H2,1-5H3,(H,27,28,30,31)
InChIKeyNZTFIIWPRZKPFL-UHFFFAOYSA-N
XLogP3.51
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide (CID 169186586) is N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide is CC(C)c1ccc(N2CC(N(C)S(C)(=O)=O)C2)c2cnc(Nc3ccnc(-c4cnn(C)c4F)n3)cc12.
What is the InChIKey of N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is NZTFIIWPRZKPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-15(2)17-6-7-21(34-13-16(14-34)33(4)37(5,35)36)19-11-28-23(10-18(17)19)30-22-8-9-27-25(31-22)20-12-29-32(3)24(20)26/h6-12,15-16H,13-14H2,1-5H3,(H,27,28,30,31).
What are the key properties of N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide?
N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 524.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[2-(5-fluoro-1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).