(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol

C20H28N8O3S — CID 58177243

IUPAC(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14-/m0/s1
InChIKeyMNLRALLJFYLNRI-KBPBESRZSA-N
MW460.56 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol

(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 58177243) has the molecular formula C20H28N8O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol
PubChem CID58177243
Molecular FormulaC20H28N8O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14-/m0/s1
InChIKeyMNLRALLJFYLNRI-KBPBESRZSA-N
XLogP1.43
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol (CID 58177243) is (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is MNLRALLJFYLNRI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol?
(2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 460.56 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 58177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).