(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'}

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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).