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

C18H23N7O2S — CID 58177348

IUPACN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C18H23N7O2S/c1-2-9-28(26,27)25-8-4-5-13(12-25)22-17-14(6-3-7-19-17)15-10-20-18-16(23-15)11-21-24-18/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3,(H,19,22)(H,20,21,24)/t13-/m0/s1
InChIKeyZVYNVRJNUSIWHA-ZDUSSCGKSA-N
MW401.50 g/mol
LogP2.03
Rot. Bonds6

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

N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 58177348) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
PubChem CID58177348
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC NameN-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C18H23N7O2S/c1-2-9-28(26,27)25-8-4-5-13(12-25)22-17-14(6-3-7-19-17)15-10-20-18-16(23-15)11-21-24-18/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3,(H,19,22)(H,20,21,24)/t13-/m0/s1
InChIKeyZVYNVRJNUSIWHA-ZDUSSCGKSA-N
XLogP2.03
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The IUPAC name of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 58177348) is N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1.
What is the InChIKey of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is ZVYNVRJNUSIWHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-2-9-28(26,27)25-8-4-5-13(12-25)22-17-14(6-3-7-19-17)15-10-20-18-16(23-15)11-21-24-18/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3,(H,19,22)(H,20,21,24)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 401.50 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 58177348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).