(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane

C16H20ClN3O — CID 155705593

IUPAC(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane
SMILESC=C[C@@]1(C)CC(n2ccc3c(Cl)ncnc32)CC1=O.CC
InChIInChI=1S/C14H14ClN3O.C2H6/c1-3-14(2)7-9(6-11(14)19)18-5-4-10-12(15)16-8-17-13(10)18;1-2/h3-5,8-9H,1,6-7H2,2H3;1-2H3/t9?,14-;/m0./s1
InChIKeyKIQCZSOOAUKUCL-PUVHTRCLSA-N
MW305.81 g/mol
LogP4.21
Rot. Bonds2

About (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane

(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane (PubChem CID 155705593) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane.

Molecular Properties

Compound Name(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane
PubChem CID155705593
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane
SMILESC=C[C@@]1(C)CC(n2ccc3c(Cl)ncnc32)CC1=O.CC
InChIInChI=1S/C14H14ClN3O.C2H6/c1-3-14(2)7-9(6-11(14)19)18-5-4-10-12(15)16-8-17-13(10)18;1-2/h3-5,8-9H,1,6-7H2,2H3;1-2H3/t9?,14-;/m0./s1
InChIKeyKIQCZSOOAUKUCL-PUVHTRCLSA-N
XLogP4.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
7-[(3aR,4R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 146347428
7-[(3aR,6R,6aS)-4-ethenyl-2,2,3a-trimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 138748485
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
(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
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
CID 130418662
7-[(3aR,6R,6aS)-4,4-diethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 165109181
7-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 164518095
7-(3-ethenylcyclopentyl)-4-methylpyrrolo[2,3-d]pyrimidine
CID 138748394
tert-butyl N-[[(3aR,4S,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4-prop-2-enyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl]carbamate
CID 155158921
7-[(E)-2-[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethenyl]quinoline
CID 126637443

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane?
The IUPAC name of (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane (CID 155705593) is (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane.
What is the SMILES notation for (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane?
The canonical SMILES for (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane is C=C[C@@]1(C)CC(n2ccc3c(Cl)ncnc32)CC1=O.CC.
What is the InChIKey of (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane?
The InChIKey is KIQCZSOOAUKUCL-PUVHTRCLSA-N. The full InChI is InChI=1S/C14H14ClN3O.C2H6/c1-3-14(2)7-9(6-11(14)19)18-5-4-10-12(15)16-8-17-13(10)18;1-2/h3-5,8-9H,1,6-7H2,2H3;1-2H3/t9?,14-;/m0./s1.
What are the key properties of (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane?
(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane has a molecular weight of 305.81 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane is sourced from PubChem (CID 155705593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).