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

C16H19N7O2S — CID 58177333

IUPACN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-7-3-4-11(10-23)20-15-12(5-2-6-17-15)13-8-18-16-14(21-13)9-19-22-16/h2,5-6,8-9,11H,3-4,7,10H2,1H3,(H,17,20)(H,18,19,22)/t11-/m0/s1
InChIKeyXEMVVCSEZINFNJ-NSHDSACASA-N
MW373.44 g/mol
LogP1.25
Rot. Bonds4

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

N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 58177333) 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-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
PubChem CID58177333
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C16H19N7O2S/c1-26(24,25)23-7-3-4-11(10-23)20-15-12(5-2-6-17-15)13-8-18-16-14(21-13)9-19-22-16/h2,5-6,8-9,11H,3-4,7,10H2,1H3,(H,17,20)(H,18,19,22)/t11-/m0/s1
InChIKeyXEMVVCSEZINFNJ-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-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 58177333) is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is XEMVVCSEZINFNJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-26(24,25)23-7-3-4-11(10-23)20-15-12(5-2-6-17-15)13-8-18-16-14(21-13)9-19-22-16/h2,5-6,8-9,11H,3-4,7,10H2,1H3,(H,17,20)(H,18,19,22)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-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-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 58177333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).