N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

C16H19N7O2S — CID 58177362

IUPACN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-6-2-3-11(9-23)21-15-12(7-17-10-20-15)14-8-19-16-13(22-14)4-5-18-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,18,19)(H,17,20,21)/t11-/m0/s1
InChIKeyGLYUNTYKVSBASO-NSHDSACASA-N
MW373.44 g/mol
LogP1.25
Rot. Bonds4

About N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 58177362) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
PubChem CID58177362
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-6-2-3-11(9-23)21-15-12(7-17-10-20-15)14-8-19-16-13(22-14)4-5-18-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,18,19)(H,17,20,21)/t11-/m0/s1
InChIKeyGLYUNTYKVSBASO-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]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (CID 58177362) is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The InChIKey is GLYUNTYKVSBASO-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-26(24,25)23-6-2-3-11(9-23)21-15-12(7-17-10-20-15)14-8-19-16-13(22-14)4-5-18-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,18,19)(H,17,20,21)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-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]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58177362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).