(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol

C12H14ClN7O — CID 141286274

IUPAC(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol
SMILES[N-]=[N+]=N[C@@H]1CCN(Cc2c[nH]c3ncnc(Cl)c23)C[C@H]1O
InChIInChI=1S/C12H14ClN7O/c13-11-10-7(3-15-12(10)17-6-16-11)4-20-2-1-8(18-19-14)9(21)5-20/h3,6,8-9,21H,1-2,4-5H2,(H,15,16,17)/t8-,9-/m1/s1
InChIKeyFLKKVGKFEVKEDF-RKDXNWHRSA-N
MW307.75 g/mol
LogP1.86
Rot. Bonds3

About (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol

(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol (PubChem CID 141286274) has the molecular formula C12H14ClN7O and a molecular weight of 307.75 g/mol. Its IUPAC name is (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol
PubChem CID141286274
Molecular FormulaC12H14ClN7O
Molecular Weight307.75 g/mol
Exact Mass307.09
IUPAC Name(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol
SMILES[N-]=[N+]=N[C@@H]1CCN(Cc2c[nH]c3ncnc(Cl)c23)C[C@H]1O
InChIInChI=1S/C12H14ClN7O/c13-11-10-7(3-15-12(10)17-6-16-11)4-20-2-1-8(18-19-14)9(21)5-20/h3,6,8-9,21H,1-2,4-5H2,(H,15,16,17)/t8-,9-/m1/s1
InChIKeyFLKKVGKFEVKEDF-RKDXNWHRSA-N
XLogP1.86
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol (CID 141286274) is (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol is [N-]=[N+]=N[C@@H]1CCN(Cc2c[nH]c3ncnc(Cl)c23)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol?
The InChIKey is FLKKVGKFEVKEDF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14ClN7O/c13-11-10-7(3-15-12(10)17-6-16-11)4-20-2-1-8(18-19-14)9(21)5-20/h3,6,8-9,21H,1-2,4-5H2,(H,15,16,17)/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol?
(3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol has a molecular weight of 307.75 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-azido-1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 141286274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).