4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid

C15H13ClN4O3 — CID 151280623

IUPAC4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C15H13ClN4O3/c1-23-11-6-8(14(21)22)2-3-9(11)7-20-5-4-10-12(20)13(16)19-15(17)18-10/h2-6H,7H2,1H3,(H,21,22)(H2,17,18,19)
InChIKeyNYHGLWDCIZOLMR-UHFFFAOYSA-N
MW332.75 g/mol
LogP2.42
Rot. Bonds4

About 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid

4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid (PubChem CID 151280623) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid
PubChem CID151280623
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C15H13ClN4O3/c1-23-11-6-8(14(21)22)2-3-9(11)7-20-5-4-10-12(20)13(16)19-15(17)18-10/h2-6H,7H2,1H3,(H,21,22)(H2,17,18,19)
InChIKeyNYHGLWDCIZOLMR-UHFFFAOYSA-N
XLogP2.42
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid (CID 151280623) is 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cn1ccc2nc(N)nc(Cl)c21.
What is the InChIKey of 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is NYHGLWDCIZOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-23-11-6-8(14(21)22)2-3-9(11)7-20-5-4-10-12(20)13(16)19-15(17)18-10/h2-6H,7H2,1H3,(H,21,22)(H2,17,18,19).
What are the key properties of 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid?
4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 332.75 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 151280623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).