4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C24H20F2N6O2S — CID 68990811

IUPAC4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3ccn(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1
InChIInChI=1S/C24H20F2N6O2S/c25-19-11-18(12-20(26)21(19)24(33,34)31-7-9-35-10-8-31)32-6-5-16-14-28-23(30-22(16)32)29-17-3-1-15(13-27)2-4-17/h1-6,11-12,14,33-34H,7-10H2,(H,28,29,30)
InChIKeyNWHGVWGUPAUWTJ-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.46
Rot. Bonds5

About 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 68990811) has the molecular formula C24H20F2N6O2S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID68990811
Molecular FormulaC24H20F2N6O2S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3ccn(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1
InChIInChI=1S/C24H20F2N6O2S/c25-19-11-18(12-20(26)21(19)24(33,34)31-7-9-35-10-8-31)32-6-5-16-14-28-23(30-22(16)32)29-17-3-1-15(13-27)2-4-17/h1-6,11-12,14,33-34H,7-10H2,(H,28,29,30)
InChIKeyNWHGVWGUPAUWTJ-UHFFFAOYSA-N
XLogP3.46
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
CID 67109835
[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
CID 68990060
[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 68990368
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
[2,6-difluoro-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 143843172
7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
N-[7-(3,5-difluoro-4-morpholin-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 175266551
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 86578057

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 68990811) is 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc3ccn(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1.
What is the InChIKey of 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NWHGVWGUPAUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O2S/c25-19-11-18(12-20(26)21(19)24(33,34)31-7-9-35-10-8-31)32-6-5-16-14-28-23(30-22(16)32)29-17-3-1-15(13-27)2-4-17/h1-6,11-12,14,33-34H,7-10H2,(H,28,29,30).
What are the key properties of 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 494.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 68990811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).