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

C20H26N8O3S — CID 50995522

IUPAC(3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1
InChIKeySLZJYSDUTDXKHL-UONOGXRCSA-N
MW458.55 g/mol
LogP0.82
Rot. Bonds5

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

(3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 50995522) has the molecular formula C20H26N8O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID50995522
Molecular FormulaC20H26N8O3S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC Name(3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1
InChIKeySLZJYSDUTDXKHL-UONOGXRCSA-N
XLogP0.82
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 50995522) is (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol is CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is SLZJYSDUTDXKHL-UONOGXRCSA-N. The full InChI is InChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1.
What are the key properties of (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 458.55 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 50995522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).