1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C36H45N7O — CID 162766738

IUPAC1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC(C5)C3)C4)C2=O)c(C)c1C
InChIInChI=1S/C36H45N7O/c1-23-5-10-32(25(3)24(23)2)42-22-29-21-37-34(38-30-6-8-31(9-7-30)41-13-11-40(4)12-14-41)39-33(29)43(35(42)44)36-18-26-15-27(19-36)17-28(16-26)20-36/h5-10,21,26-28H,11-20,22H2,1-4H3,(H,37,38,39)
InChIKeyIMJRDFCVARFDIT-UHFFFAOYSA-N
MW591.80 g/mol
LogP6.81
Rot. Bonds5

About 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162766738) has the molecular formula C36H45N7O and a molecular weight of 591.80 g/mol. Its IUPAC name is 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID162766738
Molecular FormulaC36H45N7O
Molecular Weight591.80 g/mol
Exact Mass591.37
IUPAC Name1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC(C5)C3)C4)C2=O)c(C)c1C
InChIInChI=1S/C36H45N7O/c1-23-5-10-32(25(3)24(23)2)42-22-29-21-37-34(38-30-6-8-31(9-7-30)41-13-11-40(4)12-14-41)39-33(29)43(35(42)44)36-18-26-15-27(19-36)17-28(16-26)20-36/h5-10,21,26-28H,11-20,22H2,1-4H3,(H,37,38,39)
InChIKeyIMJRDFCVARFDIT-UHFFFAOYSA-N
XLogP6.81
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-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

1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 169029761
1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766734
3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766748
3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766760
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162766752
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine
CID 175746979
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155055142
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
7-[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 72712889
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163679428

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162766738) is 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC(C5)C3)C4)C2=O)c(C)c1C.
What is the InChIKey of 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IMJRDFCVARFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O/c1-23-5-10-32(25(3)24(23)2)42-22-29-21-37-34(38-30-6-8-31(9-7-30)41-13-11-40(4)12-14-41)39-33(29)43(35(42)44)36-18-26-15-27(19-36)17-28(16-26)20-36/h5-10,21,26-28H,11-20,22H2,1-4H3,(H,37,38,39).
What are the key properties of 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 591.80 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-3-(2,3,4-trimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162766738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).