2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid

C21H15ClN4O4 — CID 156770693

IUPAC2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C21H15ClN4O4/c22-16-8-13(30-12-4-2-1-3-5-12)6-7-14(16)19(29)15-9-23-20-18(15)21(26-11-25-20)24-10-17(27)28/h1-9,11H,10H2,(H,27,28)(H2,23,24,25,26)
InChIKeyGTFCZHOGJFHOEX-UHFFFAOYSA-N
MW422.83 g/mol
LogP4.13
Rot. Bonds7

About 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid

2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid (PubChem CID 156770693) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid
PubChem CID156770693
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C21H15ClN4O4/c22-16-8-13(30-12-4-2-1-3-5-12)6-7-14(16)19(29)15-9-23-20-18(15)21(26-11-25-20)24-10-17(27)28/h1-9,11H,10H2,(H,27,28)(H2,23,24,25,26)
InChIKeyGTFCZHOGJFHOEX-UHFFFAOYSA-N
XLogP4.13
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid (CID 156770693) is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid is O=C(O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid?
The InChIKey is GTFCZHOGJFHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-16-8-13(30-12-4-2-1-3-5-12)6-7-14(16)19(29)15-9-23-20-18(15)21(26-11-25-20)24-10-17(27)28/h1-9,11H,10H2,(H,27,28)(H2,23,24,25,26).
What are the key properties of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid?
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid has a molecular weight of 422.83 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 156770693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).