N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

C17H20N6O2S — CID 175275861

IUPACN-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILES[H]/N=C(/C[C@@H](C)Nc1ncccc1-c1cnc2[nH]ccc2n1)S(=O)(=O)CC
InChIInChI=1S/C17H20N6O2S/c1-3-26(24,25)15(18)9-11(2)22-16-12(5-4-7-19-16)14-10-21-17-13(23-14)6-8-20-17/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,22)(H,20,21)/b18-15-/t11-/m1/s1
InChIKeyYCBWDXTTYRHCGD-FOTIKMNESA-N
MW372.45 g/mol
LogP2.62
Rot. Bonds6

About N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (PubChem CID 175275861) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
PubChem CID175275861
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILES[H]/N=C(/C[C@@H](C)Nc1ncccc1-c1cnc2[nH]ccc2n1)S(=O)(=O)CC
InChIInChI=1S/C17H20N6O2S/c1-3-26(24,25)15(18)9-11(2)22-16-12(5-4-7-19-16)14-10-21-17-13(23-14)6-8-20-17/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,22)(H,20,21)/b18-15-/t11-/m1/s1
InChIKeyYCBWDXTTYRHCGD-FOTIKMNESA-N
XLogP2.62
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The IUPAC name of N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (CID 175275861) is N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is [H]/N=C(/C[C@@H](C)Nc1ncccc1-c1cnc2[nH]ccc2n1)S(=O)(=O)CC.
What is the InChIKey of N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The InChIKey is YCBWDXTTYRHCGD-FOTIKMNESA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-3-26(24,25)15(18)9-11(2)22-16-12(5-4-7-19-16)14-10-21-17-13(23-14)6-8-20-17/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,22)(H,20,21)/b18-15-/t11-/m1/s1.
What are the key properties of N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine has a molecular weight of 372.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-ethylsulfonyl-4-iminobutan-2-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is sourced from PubChem (CID 175275861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).