4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine

C23H21F2N5O3S — CID 147925778

IUPAC4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)N1CCOCC1
InChIInChI=1S/C23H21F2N5O3S/c24-18-4-3-15(13-34(31,32)30-8-10-33-11-9-30)21(25)17(18)12-20-16(2-1-6-26-20)22-23-19(5-7-27-23)28-14-29-22/h1-4,6-7,14H,5,8-13H2
InChIKeyIIWVUJRGLJYXAR-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.83
Rot. Bonds6

About 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine

4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine (PubChem CID 147925778) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine.

Molecular Properties

Compound Name4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine
PubChem CID147925778
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)N1CCOCC1
InChIInChI=1S/C23H21F2N5O3S/c24-18-4-3-15(13-34(31,32)30-8-10-33-11-9-30)21(25)17(18)12-20-16(2-1-6-26-20)22-23-19(5-7-27-23)28-14-29-22/h1-4,6-7,14H,5,8-13H2
InChIKeyIIWVUJRGLJYXAR-UHFFFAOYSA-N
XLogP2.83
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
CID 159274229
1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
CID 159237556
2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 149485864
lithium;2-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]phenyl]-2-methylpropanenitrile;deuteriomethanethiol;2-[3-[2-[2,4-difluoro-3-[[3-[7-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]methyl]phenyl]acetyl]phenyl]-2-methylpropanenitrile;4-(2-fluoro-3-pyridinyl)-7-(methoxymethyl)pyrrolo[2,3-d]pyrimidine;hydride;oxolane
CID 158889794
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343153
5-chloro-2-hydroxy-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 18120484
5-chloro-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 27702531
8-(piperazin-1-ylsulfonylmethyl)quinoline
CID 119961854
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
N-[(4-bromo-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)morpholine-4-sulfonamide
CID 154775184
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343620
4-[4-[2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]quinazolin-7-yl]morpholine
CID 135268460

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine?
The IUPAC name of 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine (CID 147925778) is 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine.
What is the SMILES notation for 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine?
The canonical SMILES for 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine is O=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)N1CCOCC1.
What is the InChIKey of 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine?
The InChIKey is IIWVUJRGLJYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c24-18-4-3-15(13-34(31,32)30-8-10-33-11-9-30)21(25)17(18)12-20-16(2-1-6-26-20)22-23-19(5-7-27-23)28-14-29-22/h1-4,6-7,14H,5,8-13H2.
What are the key properties of 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine?
4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine has a molecular weight of 485.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine is sourced from PubChem (CID 147925778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).