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

C23H23ClN8O — CID 145360582

IUPAC8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2Cl)CC1
InChIInChI=1S/C23H23ClN8O/c1-30-8-10-31(11-9-30)20-7-4-16(12-18(20)24)28-23-27-13-19-22(29-23)32(21(33)14-26-19)17-5-2-15(25)3-6-17/h2-7,12-14H,8-11,25H2,1H3,(H,27,28,29)
InChIKeyPZSIGYYNTBEPTC-UHFFFAOYSA-N
MW462.95 g/mol
LogP2.91
Rot. Bonds4

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

8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (PubChem CID 145360582) has the molecular formula C23H23ClN8O and a molecular weight of 462.95 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
PubChem CID145360582
Molecular FormulaC23H23ClN8O
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Name8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2Cl)CC1
InChIInChI=1S/C23H23ClN8O/c1-30-8-10-31(11-9-30)20-7-4-16(12-18(20)24)28-23-27-13-19-22(29-23)32(21(33)14-26-19)17-5-2-15(25)3-6-17/h2-7,12-14H,8-11,25H2,1H3,(H,27,28,29)
InChIKeyPZSIGYYNTBEPTC-UHFFFAOYSA-N
XLogP2.91
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 52.91
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'}

Analyze 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[[8-(4-aminophenyl)-7-oxopteridin-2-yl]amino]-2-methoxyphenyl]piperazin-1-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
CID 145360592
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
CID 134444914
N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713175
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 175600138
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162732636
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The IUPAC name of 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one (CID 145360582) is 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2Cl)CC1.
What is the InChIKey of 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
The InChIKey is PZSIGYYNTBEPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O/c1-30-8-10-31(11-9-30)20-7-4-16(12-18(20)24)28-23-27-13-19-22(29-23)32(21(33)14-26-19)17-5-2-15(25)3-6-17/h2-7,12-14H,8-11,25H2,1H3,(H,27,28,29).
What are the key properties of 8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one?
8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one has a molecular weight of 462.95 g/mol, XLogP of 2.91, 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-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one is sourced from PubChem (CID 145360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).