N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide

C20H21FN4O4S — CID 118022460

IUPACN-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1
InChIInChI=1S/C20H21FN4O4S/c1-3-30(27,28)24-20-22-9-17(29-11-12-4-5-12)18(23-20)16-10-25(2)19(26)15-8-13(21)6-7-14(15)16/h6-10,12H,3-5,11H2,1-2H3,(H,22,23,24)
InChIKeyLVLMUKRYABLVMQ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.68
Rot. Bonds7

About N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide

N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide (PubChem CID 118022460) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
PubChem CID118022460
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC NameN-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1
InChIInChI=1S/C20H21FN4O4S/c1-3-30(27,28)24-20-22-9-17(29-11-12-4-5-12)18(23-20)16-10-25(2)19(26)15-8-13(21)6-7-14(15)16/h6-10,12H,3-5,11H2,1-2H3,(H,22,23,24)
InChIKeyLVLMUKRYABLVMQ-UHFFFAOYSA-N
XLogP2.68
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
N-[5-(2,4-difluorophenoxy)-4-(6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118021366
N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide
CID 118021681
N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide
CID 118021861
4-[3-(cyclopropylmethoxy)-6-[methyl(oxo)silyl]-2-pyridinyl]-2-methylisoquinolin-1-one
CID 123214643
N-[6-(cyclopropylmethoxy)-5-(2-fluoro-6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
CID 118021963
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
CID 162334376
N-[4-(cyclopropylmethoxy)-2-fluoro-5-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
CID 123210783
8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 123653842
4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
CID 144832796

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide (CID 118022460) is N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ncc(OCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)n1.
What is the InChIKey of N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide?
The InChIKey is LVLMUKRYABLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-3-30(27,28)24-20-22-9-17(29-11-12-4-5-12)18(23-20)16-10-25(2)19(26)15-8-13(21)6-7-14(15)16/h6-10,12H,3-5,11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide?
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide has a molecular weight of 432.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 118022460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).