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

C24H26N8O — CID 145360635

IUPAC8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H26N8O/c1-16-13-18(5-8-21(16)31-11-9-30(2)10-12-31)28-24-27-14-20-23(29-24)32(22(33)15-26-20)19-6-3-17(25)4-7-19/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29)
InChIKeyJMGMBDLFPSVCHG-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.56
Rot. Bonds4

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

8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (PubChem CID 145360635) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
PubChem CID145360635
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H26N8O/c1-16-13-18(5-8-21(16)31-11-9-30(2)10-12-31)28-24-27-14-20-23(29-24)32(22(33)15-26-20)19-6-3-17(25)4-7-19/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29)
InChIKeyJMGMBDLFPSVCHG-UHFFFAOYSA-N
XLogP2.56
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The IUPAC name of 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (CID 145360635) is 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is Cc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The InChIKey is JMGMBDLFPSVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-16-13-18(5-8-21(16)31-11-9-30(2)10-12-31)28-24-27-14-20-23(29-24)32(22(33)15-26-20)19-6-3-17(25)4-7-19/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29).
What are the key properties of 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one has a molecular weight of 442.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is sourced from PubChem (CID 145360635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).