2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone

C13H16N8O — CID 126645320

IUPAC2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CN=[N+]=[N-])C1
InChIInChI=1S/C13H16N8O/c1-20(13-10-2-4-15-12(10)16-8-17-13)9-3-5-21(7-9)11(22)6-18-19-14/h2,4,8-9H,3,5-7H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyKTEONWZVAFORBG-SECBINFHSA-N
MW300.33 g/mol
LogP1.31
Rot. Bonds4

About 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone

2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 126645320) has the molecular formula C13H16N8O and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
PubChem CID126645320
Molecular FormulaC13H16N8O
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Name2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CN=[N+]=[N-])C1
InChIInChI=1S/C13H16N8O/c1-20(13-10-2-4-15-12(10)16-8-17-13)9-3-5-21(7-9)11(22)6-18-19-14/h2,4,8-9H,3,5-7H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyKTEONWZVAFORBG-SECBINFHSA-N
XLogP1.31
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone (CID 126645320) is 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CN=[N+]=[N-])C1.
What is the InChIKey of 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is KTEONWZVAFORBG-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N8O/c1-20(13-10-2-4-15-12(10)16-8-17-13)9-3-5-21(7-9)11(22)6-18-19-14/h2,4,8-9H,3,5-7H2,1H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 300.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126645320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).