2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C13H13ClN4O3 — CID 167929566

IUPAC2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESC=C1COCC1Nc1nc(Cl)nc2c1ccn2CC(=O)O
InChIInChI=1S/C13H13ClN4O3/c1-7-5-21-6-9(7)15-11-8-2-3-18(4-10(19)20)12(8)17-13(14)16-11/h2-3,9H,1,4-6H2,(H,19,20)(H,15,16,17)
InChIKeyGVLAGPMTVSOXLK-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.54
Rot. Bonds4

About 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 167929566) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID167929566
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESC=C1COCC1Nc1nc(Cl)nc2c1ccn2CC(=O)O
InChIInChI=1S/C13H13ClN4O3/c1-7-5-21-6-9(7)15-11-8-2-3-18(4-10(19)20)12(8)17-13(14)16-11/h2-3,9H,1,4-6H2,(H,19,20)(H,15,16,17)
InChIKeyGVLAGPMTVSOXLK-UHFFFAOYSA-N
XLogP1.54
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 167929566) is 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is C=C1COCC1Nc1nc(Cl)nc2c1ccn2CC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is GVLAGPMTVSOXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-5-21-6-9(7)15-11-8-2-3-18(4-10(19)20)12(8)17-13(14)16-11/h2-3,9H,1,4-6H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 308.73 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4-methylideneoxolan-3-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 167929566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).