N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide

C18H22FN7O3S — CID 90024212

IUPACN-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2F)c1
InChIInChI=1S/C18H22FN7O3S/c1-30(28,29)23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25)
InChIKeyJIHOAUPFFXWIEJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.21
Rot. Bonds10

About N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide

N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide (PubChem CID 90024212) has the molecular formula C18H22FN7O3S and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide
PubChem CID90024212
Molecular FormulaC18H22FN7O3S
Molecular Weight435.49 g/mol
Exact Mass435.15
IUPAC NameN-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2F)c1
InChIInChI=1S/C18H22FN7O3S/c1-30(28,29)23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25)
InChIKeyJIHOAUPFFXWIEJ-UHFFFAOYSA-N
XLogP1.21
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133
methyl 2-[4-[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)imidazol-2-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]pyrazol-1-yl]acetate
CID 126565165
N-[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide
CID 141468474
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-fluoro-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 118155241
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649
[3-[[5-fluoro-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-1,2,4-triazol-4-yl]methanesulfonamide
CID 126565166
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide (CID 90024212) is N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2F)c1.
What is the InChIKey of N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide?
The InChIKey is JIHOAUPFFXWIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O3S/c1-30(28,29)23-9-14-4-2-3-13(7-14)8-20-17-16(19)11-21-18(25-17)24-15-10-22-26(12-15)5-6-27/h2-4,7,10-12,23,27H,5-6,8-9H2,1H3,(H2,20,21,24,25).
What are the key properties of N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide?
N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 435.49 g/mol, XLogP of 1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 90024212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).