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

C50H53N17O3 — CID 145360592

IUPAC4-[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
SMILESCOc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ncc(=O)n3-c2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C50H53N17O3/c1-61-21-23-63(24-22-61)36-10-5-34(6-11-36)56-50-59-47(45-48(60-50)67(44(69)32-54-45)39-14-12-37(13-15-39)62-19-17-52-18-20-62)65-27-25-64(26-28-65)41-16-7-35(29-42(41)70-2)57-49-55-30-40-46(58-49)66(43(68)31-53-40)38-8-3-33(51)4-9-38/h3-16,29-32,52H,17-28,51H2,1-2H3,(H,55,57,58)(H,56,59,60)
InChIKeyLHFZOPIJASMDDS-UHFFFAOYSA-N
MW940.09 g/mol
LogP4.23
Rot. Bonds11

About 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

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 (PubChem CID 145360592) has the molecular formula C50H53N17O3 and a molecular weight of 940.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID145360592
Molecular FormulaC50H53N17O3
Molecular Weight940.09 g/mol
Exact Mass939.45
IUPAC Name4-[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
SMILESCOc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ncc(=O)n3-c2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C50H53N17O3/c1-61-21-23-63(24-22-61)36-10-5-34(6-11-36)56-50-59-47(45-48(60-50)67(44(69)32-54-45)39-14-12-37(13-15-39)62-19-17-52-18-20-62)65-27-25-64(26-28-65)41-16-7-35(29-42(41)70-2)57-49-55-30-40-46(58-49)66(43(68)31-53-40)38-8-3-33(51)4-9-38/h3-16,29-32,52H,17-28,51H2,1-2H3,(H,55,57,58)(H,56,59,60)
InChIKeyLHFZOPIJASMDDS-UHFFFAOYSA-N
XLogP4.23
TPSA208.88 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.09
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 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 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

8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
CID 134444914
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712893
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713172
5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 158340530
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ncc(=O)n3-c2ccc(N3CCNCC3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is LHFZOPIJASMDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N17O3/c1-61-21-23-63(24-22-61)36-10-5-34(6-11-36)56-50-59-47(45-48(60-50)67(44(69)32-54-45)39-14-12-37(13-15-39)62-19-17-52-18-20-62)65-27-25-64(26-28-65)41-16-7-35(29-42(41)70-2)57-49-55-30-40-46(58-49)66(43(68)31-53-40)38-8-3-33(51)4-9-38/h3-16,29-32,52H,17-28,51H2,1-2H3,(H,55,57,58)(H,56,59,60).
What are the key properties of 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?
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 has a molecular weight of 940.09 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145360592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).