N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C24H26N6O2 — CID 42628508

IUPACN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)26-19-5-4-6-21(17-19)32-23-11-12-25-24(28-23)27-18-7-9-20(10-8-18)30-15-13-29(2)14-16-30/h3-12,17H,1,13-16H2,2H3,(H,26,31)(H,25,27,28)
InChIKeyTXJFHJAUAOXUNX-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 42628508) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID42628508
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)26-19-5-4-6-21(17-19)32-23-11-12-25-24(28-23)27-18-7-9-20(10-8-18)30-15-13-29(2)14-16-30/h3-12,17H,1,13-16H2,2H3,(H,26,31)(H,25,27,28)
InChIKeyTXJFHJAUAOXUNX-UHFFFAOYSA-N
XLogP3.89
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.89
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-[3-[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

Related Compounds

Rociletinib
CID 57335384
Abivertinib
CID 72734520
WZ-4002
CID 44607530
WZ-3146
CID 44607360
N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
CID 72200024
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 132819862
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209
3-(5-(3-(Dimethylamino)phenoxy)pyrimidin-2-ylamino)phenol
CID 46835756
Jak3-IN-1
CID 92042864
2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005988
t-Butyl 4-(4-(4-(3-acrylamidophenoxy)-5-chloropyrimidin-2-ylamino)-3-methoxyphenyl)piperazine-1-carboxylate
CID 57334328

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 42628508) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1.
What is the InChIKey of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is TXJFHJAUAOXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-22(31)26-19-5-4-6-21(17-19)32-23-11-12-25-24(28-23)27-18-7-9-20(10-8-18)30-15-13-29(2)14-16-30/h3-12,17H,1,13-16H2,2H3,(H,26,31)(H,25,27,28).
What are the key properties of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 42628508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).