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

C21H28N6O2S — CID 58177399

IUPACN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIInChI=1S/C21H28N6O2S/c1-15(2)14-30(28,29)27-10-5-6-16(13-27)24-20-17(7-4-9-22-20)19-12-23-18-8-11-26(3)21(18)25-19/h4,7-9,11-12,15-16H,5-6,10,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyVXVXYMSITKKKCO-INIZCTEOSA-N
MW428.56 g/mol
LogP2.89
Rot. Bonds6

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

N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine (PubChem CID 58177399) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
PubChem CID58177399
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1
InChIInChI=1S/C21H28N6O2S/c1-15(2)14-30(28,29)27-10-5-6-16(13-27)24-20-17(7-4-9-22-20)19-12-23-18-8-11-26(3)21(18)25-19/h4,7-9,11-12,15-16H,5-6,10,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyVXVXYMSITKKKCO-INIZCTEOSA-N
XLogP2.89
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The IUPAC name of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine (CID 58177399) is N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The canonical SMILES for N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine is CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.
What is the InChIKey of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
The InChIKey is VXVXYMSITKKKCO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-15(2)14-30(28,29)27-10-5-6-16(13-27)24-20-17(7-4-9-22-20)19-12-23-18-8-11-26(3)21(18)25-19/h4,7-9,11-12,15-16H,5-6,10,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine?
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine has a molecular weight of 428.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 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-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)pyridin-2-amine is sourced from PubChem (CID 58177399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).