2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

C22H21FN6O2S — CID 146409450

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C22H21FN6O2S/c1-32(30,31)29-12-18-20(13-29)27-21(15-8-16(23)11-24-9-15)28-22(18)25-7-6-14-10-26-19-5-3-2-4-17(14)19/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,25,27,28)
InChIKeyGTJHHXKCDYKHEZ-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.09
Rot. Bonds6

About 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 146409450) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID146409450
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C22H21FN6O2S/c1-32(30,31)29-12-18-20(13-29)27-21(15-8-16(23)11-24-9-15)28-22(18)25-7-6-14-10-26-19-5-3-2-4-17(14)19/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,25,27,28)
InChIKeyGTJHHXKCDYKHEZ-UHFFFAOYSA-N
XLogP3.09
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (CID 146409450) is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GTJHHXKCDYKHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-32(30,31)29-12-18-20(13-29)27-21(15-8-16(23)11-24-9-15)28-22(18)25-7-6-14-10-26-19-5-3-2-4-17(14)19/h2-5,8-11,26H,6-7,12-13H2,1H3,(H,25,27,28).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 452.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146409450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).