N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

C20H26N8O3S — CID 58177229

IUPACN-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N8O3S/c1-32(29,30)28-6-2-3-14(13-28)24-18-15(17-12-22-19-16(25-17)4-5-21-19)11-23-20(26-18)27-7-9-31-10-8-27/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,21,22)(H,23,24,26)/t14-/m0/s1
InChIKeyONAPNRXZQWBOTL-AWEZNQCLSA-N
MW458.55 g/mol
LogP1.09
Rot. Bonds5

About N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 58177229) has the molecular formula C20H26N8O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
PubChem CID58177229
Molecular FormulaC20H26N8O3S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H26N8O3S/c1-32(29,30)28-6-2-3-14(13-28)24-18-15(17-12-22-19-16(25-17)4-5-21-19)11-23-20(26-18)27-7-9-31-10-8-27/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,21,22)(H,23,24,26)/t14-/m0/s1
InChIKeyONAPNRXZQWBOTL-AWEZNQCLSA-N
XLogP1.09
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (CID 58177229) is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The InChIKey is ONAPNRXZQWBOTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N8O3S/c1-32(29,30)28-6-2-3-14(13-28)24-18-15(17-12-22-19-16(25-17)4-5-21-19)11-23-20(26-18)27-7-9-31-10-8-27/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,21,22)(H,23,24,26)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine has a molecular weight of 458.55 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58177229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).