2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile

C22H25N7O — CID 50996059

IUPAC2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile
SMILESC[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(C2(CC#N)COC2)C1
InChIInChI=1S/C22H25N7O/c1-15-9-16(12-29(11-15)22(5-6-23)13-30-14-22)27-20-17(3-2-7-24-20)19-10-26-21-18(28-19)4-8-25-21/h2-4,7-8,10,15-16H,5,9,11-14H2,1H3,(H,24,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyWRAJCGKEBIJMIV-HOTGVXAUSA-N
MW403.49 g/mol
LogP2.82
Rot. Bonds5

About 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile

2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile (PubChem CID 50996059) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile
PubChem CID50996059
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile
SMILESC[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(C2(CC#N)COC2)C1
InChIInChI=1S/C22H25N7O/c1-15-9-16(12-29(11-15)22(5-6-23)13-30-14-22)27-20-17(3-2-7-24-20)19-10-26-21-18(28-19)4-8-25-21/h2-4,7-8,10,15-16H,5,9,11-14H2,1H3,(H,24,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyWRAJCGKEBIJMIV-HOTGVXAUSA-N
XLogP2.82
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile (CID 50996059) is 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile is C[C@H]1C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)CN(C2(CC#N)COC2)C1.
What is the InChIKey of 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile?
The InChIKey is WRAJCGKEBIJMIV-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-9-16(12-29(11-15)22(5-6-23)13-30-14-22)27-20-17(3-2-7-24-20)19-10-26-21-18(28-19)4-8-25-21/h2-4,7-8,10,15-16H,5,9,11-14H2,1H3,(H,24,27)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile?
2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile has a molecular weight of 403.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,5S)-3-methyl-5-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]oxetan-3-yl]acetonitrile is sourced from PubChem (CID 50996059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).