8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline

C22H17ClF2N4 — CID 155738659

IUPAC8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline
SMILESFc1cc(CCC2=CC(n3ccc4c(Cl)ncnc43)CC2)c2cnccc2c1F
InChIInChI=1S/C22H17ClF2N4/c23-21-17-6-8-29(22(17)28-12-27-21)15-4-2-13(9-15)1-3-14-10-19(24)20(25)16-5-7-26-11-18(14)16/h5-12,15H,1-4H2
InChIKeyKBDPHFPMLCIMEV-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.81
Rot. Bonds4

About 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline

8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline (PubChem CID 155738659) has the molecular formula C22H17ClF2N4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline.

Molecular Properties

Compound Name8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline
PubChem CID155738659
Molecular FormulaC22H17ClF2N4
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline
SMILESFc1cc(CCC2=CC(n3ccc4c(Cl)ncnc43)CC2)c2cnccc2c1F
InChIInChI=1S/C22H17ClF2N4/c23-21-17-6-8-29(22(17)28-12-27-21)15-4-2-13(9-15)1-3-14-10-19(24)20(25)16-5-7-26-11-18(14)16/h5-12,15H,1-4H2
InChIKeyKBDPHFPMLCIMEV-UHFFFAOYSA-N
XLogP5.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[2-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]cyclopent-2-en-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155738667
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-N-methylquinolin-2-amine
CID 138748501
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methylcyclopenten-1-yl]methanol
CID 138748464
7-[2-[3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]quinolin-2-amine
CID 167150333
[3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]methanol;propane-2,2-diol
CID 155738609
8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
CID 145263919
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
CID 159403770
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167150369

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline?
The IUPAC name of 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline (CID 155738659) is 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline.
What is the SMILES notation for 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline?
The canonical SMILES for 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline is Fc1cc(CCC2=CC(n3ccc4c(Cl)ncnc43)CC2)c2cnccc2c1F.
What is the InChIKey of 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline?
The InChIKey is KBDPHFPMLCIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4/c23-21-17-6-8-29(22(17)28-12-27-21)15-4-2-13(9-15)1-3-14-10-19(24)20(25)16-5-7-26-11-18(14)16/h5-12,15H,1-4H2.
What are the key properties of 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline?
8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline has a molecular weight of 410.86 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-5,6-difluoroisoquinoline is sourced from PubChem (CID 155738659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).