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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Related Compounds

N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide
CID 118664883
(2R)-2-(4-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-ylamino)-1H-pyrazol-1-yl)propanenitrile
CID 135342344
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5-isopropyl-4,5-dihydro-7H-pyrazolo[5,1-d][1,2,5]thiadiazine 6,6-dioxide
CID 135342562
(1R,2R,3R)-N-(8-Amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-methyl-3-(1-methyl-1H-pyrazol-4-yl)cyclopropanecarboxamide
CID 135342649
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-4,6-dimethyl-5,6-dihydro-4H,8H-pyrazolo[5,1-e][1,2,6]thiadiazepine 7,7-dioxide
CID 135342762
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5-methyl-4,5-dihydro-7H-pyrazolo[5,1-d][1,2,5]thiadiazine 6,6-dioxide
CID 135343061
2-N-(5-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751244
N-(2-{[2-(Isoquinolin-6-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-ylamino]-methyl}-phenyl)-N-methyl-methanesulfonamide
CID 49839840
US11084824, Example 44
CID 142470035
US11427567, Example 127
CID 156066381
US11084824, Example 65
CID 135377107
2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline
CID 168287109

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).