methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate

C13H14ClN3O2 — CID 167461313

IUPACmethyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H14ClN3O2/c1-19-13(18)8-2-3-9(6-8)17-5-4-10-11(14)15-7-16-12(10)17/h4-5,7-9H,2-3,6H2,1H3
InChIKeyIGIGLPDMWKEZGQ-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.60
Rot. Bonds2

About methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate

methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate (PubChem CID 167461313) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
PubChem CID167461313
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namemethyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H14ClN3O2/c1-19-13(18)8-2-3-9(6-8)17-5-4-10-11(14)15-7-16-12(10)17/h4-5,7-9H,2-3,6H2,1H3
InChIKeyIGIGLPDMWKEZGQ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate (CID 167461313) is methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate is COC(=O)C1CCC(n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate?
The InChIKey is IGIGLPDMWKEZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-19-13(18)8-2-3-9(6-8)17-5-4-10-11(14)15-7-16-12(10)17/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate?
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 167461313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).