N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

C18H22N6O2S — CID 58177378

IUPACN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H22N6O2S/c1-2-10-27(25,26)24-9-6-13(12-24)22-17-14(4-3-7-19-17)16-11-21-18-15(23-16)5-8-20-18/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyVVAGTJJOXKEOOR-CYBMUJFWSA-N
MW386.48 g/mol
LogP2.25
Rot. Bonds6

About N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (PubChem CID 58177378) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
PubChem CID58177378
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H22N6O2S/c1-2-10-27(25,26)24-9-6-13(12-24)22-17-14(4-3-7-19-17)16-11-21-18-15(23-16)5-8-20-18/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyVVAGTJJOXKEOOR-CYBMUJFWSA-N
XLogP2.25
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The IUPAC name of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (CID 58177378) is N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is CCCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The InChIKey is VVAGTJJOXKEOOR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-2-10-27(25,26)24-9-6-13(12-24)22-17-14(4-3-7-19-17)16-11-21-18-15(23-16)5-8-20-18/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine has a molecular weight of 386.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is sourced from PubChem (CID 58177378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).