4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one

C16H19ClIN5O — CID 86673570

IUPAC4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CC(n3cc(I)c4c(Cl)ncnc43)C2)CC1=O
InChIInChI=1S/C16H19ClIN5O/c1-21-2-3-22(8-13(21)24)6-10-4-11(5-10)23-7-12(18)14-15(17)19-9-20-16(14)23/h7,9-11H,2-6,8H2,1H3
InChIKeyDWHBGSIZZPDXKP-UHFFFAOYSA-N
MW459.72 g/mol
LogP2.41
Rot. Bonds3

About 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one

4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one (PubChem CID 86673570) has the molecular formula C16H19ClIN5O and a molecular weight of 459.72 g/mol. Its IUPAC name is 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one
PubChem CID86673570
Molecular FormulaC16H19ClIN5O
Molecular Weight459.72 g/mol
Exact Mass459.03
IUPAC Name4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CC(n3cc(I)c4c(Cl)ncnc43)C2)CC1=O
InChIInChI=1S/C16H19ClIN5O/c1-21-2-3-22(8-13(21)24)6-10-4-11(5-10)23-7-12(18)14-15(17)19-9-20-16(14)23/h7,9-11H,2-6,8H2,1H3
InChIKeyDWHBGSIZZPDXKP-UHFFFAOYSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one (CID 86673570) is 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one is CN1CCN(CC2CC(n3cc(I)c4c(Cl)ncnc43)C2)CC1=O.
What is the InChIKey of 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is DWHBGSIZZPDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClIN5O/c1-21-2-3-22(8-13(21)24)6-10-4-11(5-10)23-7-12(18)14-15(17)19-9-20-16(14)23/h7,9-11H,2-6,8H2,1H3.
What are the key properties of 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one?
4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 459.72 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 86673570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).