N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone

C34H38N12O3S — CID 70317010

IUPACN-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H20N6O2S.C17H18N6O/c1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17;1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20);2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t2*12-/m11/s1
InChIKeyDSQZEWITWZCRPP-FUKRVRFJSA-N
MW694.83 g/mol
LogP3.91
Rot. Bonds7

About N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone

N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 70317010) has the molecular formula C34H38N12O3S and a molecular weight of 694.83 g/mol. Its IUPAC name is N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound NameN-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
PubChem CID70317010
Molecular FormulaC34H38N12O3S
Molecular Weight694.83 g/mol
Exact Mass694.29
IUPAC NameN-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H20N6O2S.C17H18N6O/c1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17;1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20);2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t2*12-/m11/s1
InChIKeyDSQZEWITWZCRPP-FUKRVRFJSA-N
XLogP3.91
TPSA190.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (CID 70317010) is N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is DSQZEWITWZCRPP-FUKRVRFJSA-N. The full InChI is InChI=1S/C17H20N6O2S.C17H18N6O/c1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17;1-11(24)23-8-5-12(10-23)21-16-13(3-2-6-18-16)15-9-20-17-14(22-15)4-7-19-17/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20);2-4,6-7,9,12H,5,8,10H2,1H3,(H,18,21)(H,19,20)/t2*12-/m11/s1.
What are the key properties of N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 694.83 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine;1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70317010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).