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

C24H26N6O2 — CID 134129887

IUPACN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)27-20-6-4-5-7-21(20)32-23-12-13-25-24(28-23)26-18-8-10-19(11-9-18)30-16-14-29(2)15-17-30/h3-13H,1,14-17H2,2H3,(H,27,31)(H,25,26,28)
InChIKeyYMGOCZZVGKTJLG-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.89
Rot. Bonds7

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

N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 134129887) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID134129887
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)27-20-6-4-5-7-21(20)32-23-12-13-25-24(28-23)26-18-8-10-19(11-9-18)30-16-14-29(2)15-17-30/h3-13H,1,14-17H2,2H3,(H,27,31)(H,25,26,28)
InChIKeyYMGOCZZVGKTJLG-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'}

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Related Compounds

Rociletinib
CID 57335384
WZ-4002
CID 44607530
N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
CID 72200024
WZ-3146
CID 44607360
Jak3-IN-1
CID 92042864
Tfc007
CID 16040067
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
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 59
CID 5330245
Bisanilinopyrimidine, 6f
CID 70702137
(4-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-pyrimidin-2-yl-amine
CID 11795011

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 134129887) is N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is YMGOCZZVGKTJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-22(31)27-20-6-4-5-7-21(20)32-23-12-13-25-24(28-23)26-18-8-10-19(11-9-18)30-16-14-29(2)15-17-30/h3-13H,1,14-17H2,2H3,(H,27,31)(H,25,26,28).
What are the key properties of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[2-[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-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 134129887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).