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

C19H25N7O2S — CID 58177364

IUPACN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C19H25N7O2S/c1-13(2)12-29(27,28)26-8-4-5-14(11-26)23-18-15(6-3-7-20-18)16-9-21-19-17(24-16)10-22-25-19/h3,6-7,9-10,13-14H,4-5,8,11-12H2,1-2H3,(H,20,23)(H,21,22,25)/t14-/m0/s1
InChIKeyPFPSPXFFLSAKPW-AWEZNQCLSA-N
MW415.52 g/mol
LogP2.28
Rot. Bonds6

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

N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (PubChem CID 58177364) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
PubChem CID58177364
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC NameN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1
InChIInChI=1S/C19H25N7O2S/c1-13(2)12-29(27,28)26-8-4-5-14(11-26)23-18-15(6-3-7-20-18)16-9-21-19-17(24-16)10-22-25-19/h3,6-7,9-10,13-14H,4-5,8,11-12H2,1-2H3,(H,20,23)(H,21,22,25)/t14-/m0/s1
InChIKeyPFPSPXFFLSAKPW-AWEZNQCLSA-N
XLogP2.28
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The IUPAC name of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine (CID 58177364) is N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1.
What is the InChIKey of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is PFPSPXFFLSAKPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-13(2)12-29(27,28)26-8-4-5-14(11-26)23-18-15(6-3-7-20-18)16-9-21-19-17(24-16)10-22-25-19/h3,6-7,9-10,13-14H,4-5,8,11-12H2,1-2H3,(H,20,23)(H,21,22,25)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine?
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 415.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 58177364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).