N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine

C16H19N7O2S — CID 58177332

IUPACN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-8-2-3-11(10-23)21-16-14(17-6-7-19-16)13-9-20-15-12(22-13)4-5-18-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyCKMFTSBBYPXJFT-NSHDSACASA-N
MW373.44 g/mol
LogP1.25
Rot. Bonds4

About N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine

N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine (PubChem CID 58177332) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine
PubChem CID58177332
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-8-2-3-11(10-23)21-16-14(17-6-7-19-16)13-9-20-15-12(22-13)4-5-18-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1
InChIKeyCKMFTSBBYPXJFT-NSHDSACASA-N
XLogP1.25
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine (CID 58177332) is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine is CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine?
The InChIKey is CKMFTSBBYPXJFT-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-26(24,25)23-8-2-3-11(10-23)21-16-14(17-6-7-19-16)13-9-20-15-12(22-13)4-5-18-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine?
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine has a molecular weight of 373.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrazin-2-amine is sourced from PubChem (CID 58177332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).