8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one

C19H15ClN6O2 — CID 145360620

IUPAC8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1Cl
InChIInChI=1S/C19H15ClN6O2/c1-28-16-7-4-12(8-14(16)20)24-19-23-9-15-18(25-19)26(17(27)10-22-15)13-5-2-11(21)3-6-13/h2-10H,21H2,1H3,(H,23,24,25)
InChIKeyPPVPPYFRCTWNJF-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.16
Rot. Bonds4

About 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one

8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one (PubChem CID 145360620) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one
PubChem CID145360620
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1Cl
InChIInChI=1S/C19H15ClN6O2/c1-28-16-7-4-12(8-14(16)20)24-19-23-9-15-18(25-19)26(17(27)10-22-15)13-5-2-11(21)3-6-13/h2-10H,21H2,1H3,(H,23,24,25)
InChIKeyPPVPPYFRCTWNJF-UHFFFAOYSA-N
XLogP3.16
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one?
The IUPAC name of 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one (CID 145360620) is 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one is COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1Cl.
What is the InChIKey of 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one?
The InChIKey is PPVPPYFRCTWNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-28-16-7-4-12(8-14(16)20)24-19-23-9-15-18(25-19)26(17(27)10-22-15)13-5-2-11(21)3-6-13/h2-10H,21H2,1H3,(H,23,24,25).
What are the key properties of 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one?
8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one has a molecular weight of 394.82 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-2-(3-chloro-4-methoxyanilino)pteridin-7-one is sourced from PubChem (CID 145360620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).