[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone

C23H26N6O — CID 11974957

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIInChI=1S/C23H26N6O/c1-16-5-3-4-6-19(16)21(30)20-15-25-23(27-22(20)24)26-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
InChIKeySYOMYBAFMYPWKL-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.09
Rot. Bonds5

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 11974957) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID11974957
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIInChI=1S/C23H26N6O/c1-16-5-3-4-6-19(16)21(30)20-15-25-23(27-22(20)24)26-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
InChIKeySYOMYBAFMYPWKL-UHFFFAOYSA-N
XLogP3.09
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 11974957) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is SYOMYBAFMYPWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16-5-3-4-6-19(16)21(30)20-15-25-23(27-22(20)24)26-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 402.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 11974957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).