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

C13H16ClN3O2 — CID 86637348

IUPACmethyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(CC)n1c(C(=O)OC)cc2cnc(Cl)nc21
InChIInChI=1S/C13H16ClN3O2/c1-4-9(5-2)17-10(12(18)19-3)6-8-7-15-13(14)16-11(8)17/h6-7,9H,4-5H2,1-3H3
InChIKeyOJFGEKCHVCQKFE-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.23
Rot. Bonds4

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

methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 86637348) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID86637348
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(CC)n1c(C(=O)OC)cc2cnc(Cl)nc21
InChIInChI=1S/C13H16ClN3O2/c1-4-9(5-2)17-10(12(18)19-3)6-8-7-15-13(14)16-11(8)17/h6-7,9H,4-5H2,1-3H3
InChIKeyOJFGEKCHVCQKFE-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.23
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-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 86637348) is methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate is CCC(CC)n1c(C(=O)OC)cc2cnc(Cl)nc21.
What is the InChIKey of methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OJFGEKCHVCQKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-4-9(5-2)17-10(12(18)19-3)6-8-7-15-13(14)16-11(8)17/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86637348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).