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

C20H26N6O2S — CID 58177346

IUPACN-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N6O2S/c1-14(2)7-11-29(27,28)26-10-6-15(13-26)24-19-16(4-3-8-21-19)18-12-23-20-17(25-18)5-9-22-20/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m1/s1
InChIKeyAEDGJZHEZKVHKW-OAHLLOKOSA-N
MW414.54 g/mol
LogP2.88
Rot. Bonds7

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

N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (PubChem CID 58177346) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
PubChem CID58177346
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N6O2S/c1-14(2)7-11-29(27,28)26-10-6-15(13-26)24-19-16(4-3-8-21-19)18-12-23-20-17(25-18)5-9-22-20/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m1/s1
InChIKeyAEDGJZHEZKVHKW-OAHLLOKOSA-N
XLogP2.88
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The IUPAC name of N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (CID 58177346) is N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is CC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The InChIKey is AEDGJZHEZKVHKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-14(2)7-11-29(27,28)26-10-6-15(13-26)24-19-16(4-3-8-21-19)18-12-23-20-17(25-18)5-9-22-20/h3-5,8-9,12,14-15H,6-7,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine has a molecular weight of 414.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is sourced from PubChem (CID 58177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).