methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C13H14ClN3O2 — CID 135263681

IUPACmethyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIInChI=1S/C13H14ClN3O2/c1-19-12(18)10-6-8-7-15-13(14)16-11(8)17(10)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3
InChIKeyNVYPELSIJDJQDT-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135263681) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135263681
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namemethyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIInChI=1S/C13H14ClN3O2/c1-19-12(18)10-6-8-7-15-13(14)16-11(8)17(10)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3
InChIKeyNVYPELSIJDJQDT-UHFFFAOYSA-N
XLogP2.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135263681) is methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.
What is the InChIKey of methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NVYPELSIJDJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-19-12(18)10-6-8-7-15-13(14)16-11(8)17(10)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135263681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).