7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine

C22H16ClFN4O2S — CID 171779657

IUPAC7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1cc(-c2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)c2c(F)cccc21
InChIInChI=1S/C22H16ClFN4O2S/c1-27-12-16(19-17(24)8-5-9-18(19)27)20-15-10-11-28(21(15)26-22(23)25-20)31(29,30)13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyYDIBFHFSNAWJOB-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.76
Rot. Bonds4

About 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine

7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 171779657) has the molecular formula C22H16ClFN4O2S and a molecular weight of 454.91 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID171779657
Molecular FormulaC22H16ClFN4O2S
Molecular Weight454.91 g/mol
Exact Mass454.07
IUPAC Name7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1cc(-c2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)c2c(F)cccc21
InChIInChI=1S/C22H16ClFN4O2S/c1-27-12-16(19-17(24)8-5-9-18(19)27)20-15-10-11-28(21(15)26-22(23)25-20)31(29,30)13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyYDIBFHFSNAWJOB-UHFFFAOYSA-N
XLogP4.76
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 166477668
7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 141251042
[2-chloro-4-(5-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 166477397
4-fluoro-1-methyl-3-(propan-2-ylsulfonylmethyl)indole
CID 117171230
6-chloro-2-(4-fluoro-1-methylindol-3-yl)quinoline
CID 18729693
2-[3-(1-benzylsulfonyl-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(2,4-difluorophenoxy)phenyl]sulfonylacetonitrile
CID 159319164
1-benzylsulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 175733704
(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)methanamine;hydrochloride
CID 172682582
3-(4-chloro-6-methylsulfanyl-1,3,5-triazin-2-yl)-1-methylindole
CID 166917687
2-chloro-4-(4-fluoro-3-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 118053070
7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 141331042
[2-(4-fluoro-1-methylindol-3-yl)-4-pyridinyl]methanamine
CID 115114192

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine (CID 171779657) is 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine is Cn1cc(-c2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)c2c(F)cccc21.
What is the InChIKey of 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is YDIBFHFSNAWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2S/c1-27-12-16(19-17(24)8-5-9-18(19)27)20-15-10-11-28(21(15)26-22(23)25-20)31(29,30)13-14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine?
7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 454.91 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-chloro-4-(4-fluoro-1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171779657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).