8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one

C24H26N8O2 — CID 145360593

IUPAC8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCOc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H26N8O2/c1-30-9-11-31(12-10-30)20-8-5-17(13-21(20)34-2)28-24-27-14-19-23(29-24)32(22(33)15-26-19)18-6-3-16(25)4-7-18/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29)
InChIKeySOPAPZMFYOMOFX-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.26
Rot. Bonds5

About 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one

8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (PubChem CID 145360593) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
PubChem CID145360593
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCOc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H26N8O2/c1-30-9-11-31(12-10-30)20-8-5-17(13-21(20)34-2)28-24-27-14-19-23(29-24)32(22(33)15-26-19)18-6-3-16(25)4-7-18/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29)
InChIKeySOPAPZMFYOMOFX-UHFFFAOYSA-N
XLogP2.26
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The IUPAC name of 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (CID 145360593) is 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is COc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The InChIKey is SOPAPZMFYOMOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-30-9-11-31(12-10-30)20-8-5-17(13-21(20)34-2)28-24-27-14-19-23(29-24)32(22(33)15-26-19)18-6-3-16(25)4-7-18/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29).
What are the key properties of 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one has a molecular weight of 458.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is sourced from PubChem (CID 145360593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).