4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one

C11H10ClN7O — CID 168658560

IUPAC4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)c3cc[nH]c3n2)C1
InChIInChI=1S/C11H10ClN7O/c12-9-7-1-2-14-10(7)17-11(16-9)19-5-6(3-8(19)20)4-15-18-13/h1-2,6H,3-5H2,(H,14,16,17)
InChIKeyTUGKLHODAGKVOW-UHFFFAOYSA-N
MW291.70 g/mol
LogP2.27
Rot. Bonds3

About 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168658560) has the molecular formula C11H10ClN7O and a molecular weight of 291.70 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168658560
Molecular FormulaC11H10ClN7O
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)c3cc[nH]c3n2)C1
InChIInChI=1S/C11H10ClN7O/c12-9-7-1-2-14-10(7)17-11(16-9)19-5-6(3-8(19)20)4-15-18-13/h1-2,6H,3-5H2,(H,14,16,17)
InChIKeyTUGKLHODAGKVOW-UHFFFAOYSA-N
XLogP2.27
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one (CID 168658560) is 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2nc(Cl)c3cc[nH]c3n2)C1.
What is the InChIKey of 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is TUGKLHODAGKVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN7O/c12-9-7-1-2-14-10(7)17-11(16-9)19-5-6(3-8(19)20)4-15-18-13/h1-2,6H,3-5H2,(H,14,16,17).
What are the key properties of 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 291.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168658560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).