N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

C19H24N6O2S — CID 58177359

IUPACN-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H24N6O2S/c1-13(2)12-28(26,27)25-9-6-14(11-25)23-18-15(4-3-7-20-18)17-10-22-19-16(24-17)5-8-21-19/h3-5,7-8,10,13-14H,6,9,11-12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyUBVVFSWHJMHBPY-CQSZACIVSA-N
MW400.51 g/mol
LogP2.49
Rot. Bonds6

About N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (PubChem CID 58177359) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
PubChem CID58177359
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H24N6O2S/c1-13(2)12-28(26,27)25-9-6-14(11-25)23-18-15(4-3-7-20-18)17-10-22-19-16(24-17)5-8-21-19/h3-5,7-8,10,13-14H,6,9,11-12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyUBVVFSWHJMHBPY-CQSZACIVSA-N
XLogP2.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The IUPAC name of N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (CID 58177359) is N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is CC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The InChIKey is UBVVFSWHJMHBPY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13(2)12-28(26,27)25-9-6-14(11-25)23-18-15(4-3-7-20-18)17-10-22-19-16(24-17)5-8-21-19/h3-5,7-8,10,13-14H,6,9,11-12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine has a molecular weight of 400.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is sourced from PubChem (CID 58177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).