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

C20H23N9O2S — CID 50995700

IUPAC1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC(C#N)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H23N9O2S/c1-32(30,31)29-6-2-3-14(12-29)25-18-15(17-9-23-19-16(26-17)4-5-22-19)8-24-20(27-18)28-10-13(7-21)11-28/h4-5,8-9,13-14H,2-3,6,10-12H2,1H3,(H,22,23)(H,24,25,27)/t14-/m0/s1
InChIKeyGQAYABNMBBTJFN-AWEZNQCLSA-N
MW453.53 g/mol
LogP1.21
Rot. Bonds5

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

1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile (PubChem CID 50995700) has the molecular formula C20H23N9O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile
PubChem CID50995700
Molecular FormulaC20H23N9O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC(C#N)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C20H23N9O2S/c1-32(30,31)29-6-2-3-14(12-29)25-18-15(17-9-23-19-16(26-17)4-5-22-19)8-24-20(27-18)28-10-13(7-21)11-28/h4-5,8-9,13-14H,2-3,6,10-12H2,1H3,(H,22,23)(H,24,25,27)/t14-/m0/s1
InChIKeyGQAYABNMBBTJFN-AWEZNQCLSA-N
XLogP1.21
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile (CID 50995700) is 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile is CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC(C#N)C3)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile?
The InChIKey is GQAYABNMBBTJFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N9O2S/c1-32(30,31)29-6-2-3-14(12-29)25-18-15(17-9-23-19-16(26-17)4-5-22-19)8-24-20(27-18)28-10-13(7-21)11-28/h4-5,8-9,13-14H,2-3,6,10-12H2,1H3,(H,22,23)(H,24,25,27)/t14-/m0/s1.
What are the key properties of 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile?
1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile has a molecular weight of 453.53 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 50995700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).