2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane

C13H18ClN3O2 — CID 144600600

IUPAC2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane
SMILESCC.Cc1cn(C(C)(C)C(=O)O)c2nc(Cl)ncc12
InChIInChI=1S/C11H12ClN3O2.C2H6/c1-6-5-15(11(2,3)9(16)17)8-7(6)4-13-10(12)14-8;1-2/h4-5H,1-3H3,(H,16,17);1-2H3
InChIKeyPQLHNOABVLCQNS-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.24
Rot. Bonds2

About 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane

2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane (PubChem CID 144600600) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane
PubChem CID144600600
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane
SMILESCC.Cc1cn(C(C)(C)C(=O)O)c2nc(Cl)ncc12
InChIInChI=1S/C11H12ClN3O2.C2H6/c1-6-5-15(11(2,3)9(16)17)8-7(6)4-13-10(12)14-8;1-2/h4-5H,1-3H3,(H,16,17);1-2H3
InChIKeyPQLHNOABVLCQNS-UHFFFAOYSA-N
XLogP3.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane?
The IUPAC name of 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane (CID 144600600) is 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane.
What is the SMILES notation for 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane?
The canonical SMILES for 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane is CC.Cc1cn(C(C)(C)C(=O)O)c2nc(Cl)ncc12.
What is the InChIKey of 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane?
The InChIKey is PQLHNOABVLCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2.C2H6/c1-6-5-15(11(2,3)9(16)17)8-7(6)4-13-10(12)14-8;1-2/h4-5H,1-3H3,(H,16,17);1-2H3.
What are the key properties of 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane?
2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane has a molecular weight of 283.76 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-methylpropanoic acid;ethane is sourced from PubChem (CID 144600600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).