N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H17FN4O2S — CID 166216177

IUPACN-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(C(Nc2ncnc3[nH]ccc23)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN4O2S/c1-28(26,27)16-4-2-3-14(11-16)18(13-5-7-15(21)8-6-13)25-20-17-9-10-22-19(17)23-12-24-20/h2-12,18H,1H3,(H2,22,23,24,25)
InChIKeyLJIFEKPTVLDKPR-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.70
Rot. Bonds5

About N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166216177) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166216177
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(C(Nc2ncnc3[nH]ccc23)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN4O2S/c1-28(26,27)16-4-2-3-14(11-16)18(13-5-7-15(21)8-6-13)25-20-17-9-10-22-19(17)23-12-24-20/h2-12,18H,1H3,(H2,22,23,24,25)
InChIKeyLJIFEKPTVLDKPR-UHFFFAOYSA-N
XLogP3.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 166216177) is N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CS(=O)(=O)c1cccc(C(Nc2ncnc3[nH]ccc23)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LJIFEKPTVLDKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-28(26,27)16-4-2-3-14(11-16)18(13-5-7-15(21)8-6-13)25-20-17-9-10-22-19(17)23-12-24-20/h2-12,18H,1H3,(H2,22,23,24,25).
What are the key properties of N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 396.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(3-methylsulfonylphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).