N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H28N6O3 — CID 86763285

IUPACN-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2OC)c1
InChIInChI=1S/C25H28N6O3/c1-4-23(32)27-19-6-5-7-21(16-19)34-24-22(33-3)17-26-25(29-24)28-18-8-10-20(11-9-18)31-14-12-30(2)13-15-31/h4-11,16-17H,1,12-15H2,2-3H3,(H,27,32)(H,26,28,29)
InChIKeyPRXGOJIIVJMWDF-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.90
Rot. Bonds8

About N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86763285) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86763285
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2OC)c1
InChIInChI=1S/C25H28N6O3/c1-4-23(32)27-19-6-5-7-21(16-19)34-24-22(33-3)17-26-25(29-24)28-18-8-10-20(11-9-18)31-14-12-30(2)13-15-31/h4-11,16-17H,1,12-15H2,2-3H3,(H,27,32)(H,26,28,29)
InChIKeyPRXGOJIIVJMWDF-UHFFFAOYSA-N
XLogP3.90
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86763285) is N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2OC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is PRXGOJIIVJMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-23(32)27-19-6-5-7-21(16-19)34-24-22(33-3)17-26-25(29-24)28-18-8-10-20(11-9-18)31-14-12-30(2)13-15-31/h4-11,16-17H,1,12-15H2,2-3H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86763285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).