N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C24H25ClN6O2 — CID 132819862

IUPACN-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyWOQNVLPDIGPVKR-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.54
Rot. Bonds7

About N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 132819862) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID132819862
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyWOQNVLPDIGPVKR-UHFFFAOYSA-N
XLogP4.54
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide 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 N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 132819862) is N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl.
What is the InChIKey of N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is WOQNVLPDIGPVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 464.96 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 132819862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).